PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5msb | 1.3 | 2,018 | V13 | C | 302 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
5msb | 1.3 | 2,018 | V13 | D | 305 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
5mt0 | 1.29 | 2,017 | QJS | A | 301 | kd | ~ | 500 | uM | -3.30103 | MOAD | Kd~500.0uM | P00746 | Complement factor D | O=C([O-])c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]1C[C@@H]1c1ccccc1 | 337.33 | 2.4127 | 85.02 | 4 | 25 | 2 | 3 | 0.766562 |
5mt3 | 2.02 | 2,017 | SRO | C | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308 | Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | E | 102 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | G | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | I | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | K | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | O | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | Q | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | S | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | W | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | a | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | c | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308 | Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt3 | 2.02 | 2,017 | SRO | d | 102 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt4 | 1.65 | 2,017 | M7O | A | 301 | kd | ~ | 500 | uM | -3.30103 | MOAD | Kd~500.0uM | P00746 | Complement factor D | O=C(NCc1ccccc1)Nc1ccccc1C(=O)[O-] | 269.28 | 1.3718 | 81.26 | 4 | 20 | 2 | 3 | 0.879203 |
5mt9 | 1.88 | 2,017 | SRO | C | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308 | Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | E | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | G | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | I | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | K | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | M | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | O | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | Q | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | R | 102 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | S | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | S | 102 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | W | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | Y | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | a | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin,Insulin,Insulin,Insulin,Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | c | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308 | Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mt9 | 1.88 | 2,017 | SRO | e | 101 | kd | = | 3.12 | mM | -2.505845 | MOAD | Kd=3.12mM | P01308,P01308 | Insulin,Insulin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mtp | 2.0 | 2,017 | 53K | A | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | B | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | C | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | D | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | E | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | F | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | G | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtp | 2.0 | 2,017 | 53K | H | 302 | ki | = | 610 | nM | -6.21467 | MOAD | Ki=610.0nM | P9WGR0,P9WGR0,P9WGR0 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O | 357.413 | 4.79972 | 60.17 | 5 | 27 | 1 | 5 | 0.557269 |
5mtr | 2.0 | 2,017 | XT0 | A | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | B | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | C | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | D | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | E | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | F | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | G | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtr | 2.0 | 2,017 | XT0 | H | 302 | ki | = | 350 | nM | -6.455932 | MOAD | Ki=350.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O | 360.417 | 4.35358 | 83.96 | 5 | 27 | 1 | 6 | 0.730942 |
5mtx | 1.8 | 2,017 | FJI | A | 401 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | Q16539 | Mitogen-activated protein kinase 14 | O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1OC2 | 595.651 | 3.5899 | 110.2 | 8 | 44 | 4 | 6 | 0.248034 |
5mty | 2.31 | 2,017 | HB9 | A | 401 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | Q16539 | Mitogen-activated protein kinase 14 | O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2 | 547.583 | 5.0739 | 107.53 | 7 | 39 | 4 | 6 | 0.258411 |
5mu6 | 1.88 | 2,018 | KFK | A | 505 | kd | < | 210 | pM | -9.677781 | MOAD | Kd<210.0pM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1CCOc1c(-c2ccc3c(c2)c(C[NH+](C)C)nn3C)ccc(F)c1F | 454.545 | 3.13484 | 49.31 | 7 | 33 | 1 | 5 | 0.466899 |
5mu6 | 1.88 | 2,018 | KFK | B | 505 | kd | < | 210 | pM | -9.677781 | MOAD | Kd<210.0pM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1CCOc1c(-c2ccc3c(c2)c(C[NH+](C)C)nn3C)ccc(F)c1F | 454.545 | 3.13484 | 49.31 | 7 | 33 | 1 | 5 | 0.466899 |
5mu8 | 3.0 | 2,017 | JNI | A | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | C | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | C | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | D | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | F | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | H | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | H | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | J | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | L | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | M | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | N | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | P | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | Q | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | R | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | U | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | V | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | X | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | X | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | Z | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | b | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | b | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | d | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | f | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | h | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | j | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | l | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | n | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | o | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | p | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | p | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | r | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | r | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | t | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | v | 201 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mu8 | 3.0 | 2,017 | JNI | v | 202 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P01375,P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CC[NH2+]CC4)nc3)c2)n1 | 515.645 | 3.9045 | 100.67 | 7 | 39 | 2 | 7 | 0.33901 |
5mue | 2.397 | 2,017 | VIV | A | 302 | kd | = | 2.4 | nM | -8.619789 | BindingDB | Kd=2.4nM | P49638 | Alpha-tocopherol transfer protein | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 430.717 | 8.84026 | 29.46 | 12 | 31 | 1 | 2 | 0.358644 |
5mug | 2.42 | 2,017 | VIV | A | 301 | kd | = | 2.4 | nM | -8.619789 | BindingDB | Kd=2.4nM | P49638 | Alpha-tocopherol transfer protein | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 430.717 | 8.84026 | 29.46 | 12 | 31 | 1 | 2 | 0.358644 |
5mut | 1.75 | 2,017 | HYT | A | 403 | ic50 | = | 0.045 | uM | -7.346787 | MOAD | ic50=0.045uM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cn1nc(O)c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)n1 | 366.274 | 2.9964 | 80.04 | 3 | 26 | 2 | 5 | 0.551713 |
5mvc | 1.85 | 2,017 | Y9B | A | 403 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nsnc1O | 369.299 | 3.7194 | 75.11 | 3 | 25 | 2 | 5 | 0.545099 |
5mvd | 1.95 | 2,017 | U91 | A | 403 | ic50 | = | 0.041 | uM | -7.387216 | MOAD | ic50=0.041uM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C | 379.313 | 3.90982 | 67.15 | 3 | 27 | 2 | 4 | 0.535676 |
5mvs | 2.18 | 2,017 | 5JJ | A | 402 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CCC#CCN(c1ccc2nccc(N)c2c1)c1c(Cl)cccc1Cl | 370.283 | 5.6753 | 42.15 | 3 | 25 | 1 | 3 | 0.603768 |
5mvs | 2.18 | 2,017 | ADN | A | 401 | ic50 | = | 100 | uM | -4 | MOAD | ic50=100.0uM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
5mvs | 2.18 | 2,017 | ADN | B | 401 | ic50 | = | 100 | uM | -4 | MOAD | ic50=100.0uM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
5mvs | 2.18 | 2,017 | 5JJ | B | 402 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CCC#CCN(c1ccc2nccc(N)c2c1)c1c(Cl)cccc1Cl | 370.283 | 5.6753 | 42.15 | 3 | 25 | 1 | 3 | 0.603768 |
5mw2 | 2.35 | 2,017 | U52 | A | 201 | ic50 | < | 3 | nM | -8.522879 | MOAD | ic50<3.0nM | P41182 | B-cell lymphoma 6 protein | CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O | 484.988 | 3.3326 | 101.38 | 6 | 34 | 2 | 8 | 0.552939 |
5mw3 | 2.09 | 2,017 | 5JJ | A | 401 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CCC#CCN(c1ccc2nccc(N)c2c1)c1c(Cl)cccc1Cl | 370.283 | 5.6753 | 42.15 | 3 | 25 | 1 | 3 | 0.603768 |
5mw3 | 2.09 | 2,017 | 5JT | A | 402 | ic50 | = | 240 | uM | -3.619789 | MOAD | ic50=240.0uM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | [NH3+][C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 | 218.284 | 0.1686 | 72.45 | 1 | 16 | 2 | 3 | 0.716296 |
5mw3 | 2.09 | 2,017 | 5JT | B | 402 | ic50 | = | 240 | uM | -3.619789 | MOAD | ic50=240.0uM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | [NH3+][C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 | 218.284 | 0.1686 | 72.45 | 1 | 16 | 2 | 3 | 0.716296 |
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