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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3ksq | 2.1 | 2,010 | Z96 | B | 439 | ic50 | = | 0.38 | nM | -9.420216 | MOAD | ic50=0.38nM | Q04631,Q02293 | Farnesyltransferase, CAAX box, alpha,Protein farnesyltransferase subunit beta | Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H]([NH+]2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21 | 523.057 | 3.2811 | 84.92 | 3 | 37 | 2 | 6 | 0.551253 |
3kv2 | 1.55 | 2,009 | NNH | A | 901 | kd | = | 47.51 | nM | -7.323215 | MOAD | Kd=47.51nM | P05089 | Arginase-1 | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
3kv2 | 1.55 | 2,009 | NNH | B | 902 | kd | = | 47.51 | nM | -7.323215 | MOAD | Kd=47.51nM | P05089 | Arginase-1 | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
3kvj | 1.94 | 2,010 | 1X5 | A | 402 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | CN(Cc1cccnc1)c1ccc(NC(=O)C2CC2)c(C(=O)[O-])c1 | 324.36 | 1.43 | 85.36 | 6 | 24 | 1 | 5 | 0.868621 |
3kvk | 2.05 | 2,010 | 6X1 | A | 401 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccccc1C(=O)[O-] | 324.143 | 3.0009 | 81.26 | 3 | 21 | 2 | 3 | 0.910492 |
3kvl | 1.85 | 2,010 | 7Z5 | A | 402 | ic50 | = | 5.5 | uM | -5.259637 | MOAD | ic50=5.5uM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | CCC(=O)Nc1ccc(N(C)Cc2cccnc2)cc1C(=O)[O-] | 312.349 | 1.43 | 85.36 | 6 | 23 | 1 | 5 | 0.871876 |
3kvm | 2.0 | 2,010 | 951 | A | 402 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | O=C([O-])c1ccccc1N/N=C/c1ccc(-c2ccccc2Cl)o1 | 339.758 | 3.4095 | 77.66 | 5 | 24 | 1 | 5 | 0.570484 |
3kvx | 2.4 | 2,009 | FMY | A | 403 | ic50 | = | 0.148 | uM | -6.829738 | MOAD | ic50=0.148uM | P53779 | Mitogen-activated protein kinase 10 | Fc1cc(-c2cc[nH]c(=Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1 | 502.554 | 2.7021 | 96.69 | 5 | 37 | 1 | 9 | 0.448298 |
3kwa | 2.0 | 2,010 | SPM | A | 300 | ki | = | 84,000 | nM | -4.075721 | BindingDB | Ki=84000nM | P00918 | Carbonic anhydrase 2 | [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] | 206.378 | -3.8426 | 88.5 | 11 | 14 | 4 | 0 | 0.249555 |
3kwf | 2.4 | 2,010 | B1Q | A | 1 | ic50 | = | 6.8 | nM | -8.167491 | MOAD | ic50=6.8nM | P27487 | Dipeptidyl peptidase 4 | COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3C[C@@H](CF)CC3=O)C[N@H+]1CC2 | 379.476 | -0.6133 | 70.85 | 4 | 27 | 2 | 3 | 0.733138 |
3kwf | 2.4 | 2,010 | B1Q | B | 1 | ic50 | = | 6.8 | nM | -8.167491 | MOAD | ic50=6.8nM | P27487 | Dipeptidyl peptidase 4 | COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3C[C@@H](CF)CC3=O)C[N@H+]1CC2 | 379.476 | -0.6133 | 70.85 | 4 | 27 | 2 | 3 | 0.733138 |
3kwj | 2.8 | 2,010 | 23Q | A | 1 | ic50 | = | 0.5 | nM | -9.30103 | BindingDB | IC50=0.500000nM | P27487 | Dipeptidyl peptidase 4 soluble form | COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](c3cccc(CF)c3)C[N@H+]1CC2 | 372.484 | 1.4534 | 50.54 | 4 | 27 | 2 | 2 | 0.853686 |
3kwj | 2.8 | 2,010 | 23Q | B | 1 | ic50 | = | 0.5 | nM | -9.30103 | BindingDB | IC50=0.500000nM | P27487 | Dipeptidyl peptidase 4 soluble form | COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](c3cccc(CF)c3)C[N@H+]1CC2 | 372.484 | 1.4534 | 50.54 | 4 | 27 | 2 | 2 | 0.853686 |
3kx1 | 1.51 | 2,010 | KX1 | A | 216 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P43235 | Cathepsin K | N#Cc1nc(CCC[NH+]2CCCCC2)cc(C2CCCCCC2)n1 | 327.496 | 2.78748 | 54.01 | 5 | 24 | 1 | 3 | 0.846199 |
3kx3 | 1.803 | 2,010 | 140 | A | 1470 | kd | = | 82 | nM | -7.086186 | BindingDB | Kd=82nM | P14779 | Bifunctional P-450/NADPH-P450 reductase | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
3kx3 | 1.803 | 2,010 | 140 | B | 1470 | kd | = | 82 | nM | -7.086186 | BindingDB | Kd=82nM | P14779 | Bifunctional P-450/NADPH-P450 reductase | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
3kxo | 2.1 | 2,010 | KXO | A | 202 | kd | = | 20 | nM | -7.69897 | BindingDB | IC50=200nM,Kd=20nM,EC50=35nM | O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | O=C(N[C@H]1CC[N@@H+](CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1 | 382.381 | 2.2271 | 46.43 | 4 | 27 | 2 | 2 | 0.797095 |
3kxo | 2.1 | 2,010 | KXO | B | 203 | kd | = | 20 | nM | -7.69897 | BindingDB | IC50=200nM,Kd=20nM,EC50=35nM | O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | O=C(N[C@H]1CC[N@@H+](CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1 | 382.381 | 2.2271 | 46.43 | 4 | 27 | 2 | 2 | 0.797095 |
3kxz | 2.37 | 2,010 | 925 | A | 1 | ic50 | = | 0.035 | uM | -7.455932 | MOAD | ic50=0.035uM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1O | 500.603 | 4.9861 | 115.02 | 5 | 37 | 4 | 8 | 0.305276 |
3kyq | 2.443 | 2,010 | DPV | A | 201 | kd | = | 61 | uM | -4.21467 | MOAD | Kd=61.0uM | Q5EGY4 | Synaptobrevin homolog YKT6 | CCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C | 351.468 | 4.1151 | 58.59 | 16 | 23 | 0 | 4 | 0.23843 |
3kyr | 2.6 | 2,010 | 038 | C | 500 | ic50 | = | 190 | nM | -6.721246 | BindingDB | IC50=190nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 | 722.804 | -2.306 | 287.96 | 19 | 52 | 8 | 11 | 0.065074 |
3kyr | 2.6 | 2,010 | 038 | B | 500 | ic50 | = | 190 | nM | -6.721246 | BindingDB | IC50=190nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 | 722.804 | -2.306 | 287.96 | 19 | 52 | 8 | 11 | 0.065074 |
3kyr | 2.6 | 2,010 | 038 | A | 500 | ic50 | = | 190 | nM | -6.721246 | BindingDB | IC50=190nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 | 722.804 | -2.306 | 287.96 | 19 | 52 | 8 | 11 | 0.065074 |
3kyt | 2.35 | 2,010 | HC2 | A | 1001 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449 | Nuclear receptor ROR-gamma | CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | 402.663 | 6.5036 | 40.46 | 5 | 29 | 2 | 2 | 0.515009 |
3kzl | 2.1 | 2,009 | ACO | A | 266 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | A0A3P1UCA6,A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3kzl | 2.1 | 2,009 | ACO | B | 266 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | A0A3P1UCA6,A0A3P1UCA6,A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3kzl | 2.1 | 2,009 | ACO | C | 266 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3kzl | 2.1 | 2,009 | ACO | D | 266 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | A0A3P1UCA6,A0A3P1UCA6 | Aminoglycoside N3-acetyltransferase,Aminoglycoside N3-acetyltransferase | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
3l03 | 1.896 | 2,010 | 4OH | A | 551 | ki | = | 4.9 | nM | -8.309804 | BindingDB | Ki=4.9nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O | 304.386 | 1.5508 | 80.92 | 0 | 22 | 4 | 4 | 0.586118 |
3l03 | 1.896 | 2,010 | 4OH | B | 2 | ki | = | 4.9 | nM | -8.309804 | BindingDB | Ki=4.9nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O | 304.386 | 1.5508 | 80.92 | 0 | 22 | 4 | 4 | 0.586118 |
3l08 | 2.7 | 2,010 | ZIG | A | 1109 | ic50 | = | 0.6 | nM | -9.221849 | BindingDB | IC50=0.600000nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F | 505.506 | 4.8414 | 106.96 | 6 | 36 | 1 | 7 | 0.351854 |
3l0e | 2.3 | 2,010 | G58 | A | 1 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P55055 | Oxysterols receptor LXR-beta | Cn1cnc(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c1 | 548.061 | 4.6742 | 89.34 | 8 | 36 | 0 | 6 | 0.319571 |
3l0j | 2.4 | 2,010 | HC9 | A | 1 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449 | Nuclear receptor ROR-gamma | CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 402.663 | 6.3595 | 40.46 | 5 | 29 | 2 | 2 | 0.525292 |
3l0k | 1.34 | 2,010 | 6AU | A | 257 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | CC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 364.203 | -3.7963 | 194.04 | 5 | 24 | 3 | 11 | 0.344284 |
3l0k | 1.34 | 2,010 | 6AU | B | 257 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | CC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 364.203 | -3.7963 | 194.04 | 5 | 24 | 3 | 11 | 0.344284 |
3l0l | 1.74 | 2,010 | HC3 | A | 1001 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449,P51449 | Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 402.663 | 6.5036 | 40.46 | 5 | 29 | 2 | 2 | 0.515009 |
3l0l | 1.74 | 2,010 | HC3 | B | 1001 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | P51449,P51449 | Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 402.663 | 6.5036 | 40.46 | 5 | 29 | 2 | 2 | 0.515009 |
3l0n | 1.74 | 2,010 | S5P | B | 257 | ic50 | = | 1,680 | uM | -2.774691 | MOAD | ic50=1680.0uM | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | O=c1cc([S-])n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 353.225 | -4.0931 | 176.97 | 4 | 22 | 3 | 11 | 0.273741 |
3l0n | 1.74 | 2,010 | S5P | A | 257 | ic50 | = | 1,680 | uM | -2.774691 | MOAD | ic50=1680.0uM | P11172,P11172 | Uridine 5'-monophosphate synthase,Uridine 5'-monophosphate synthase | O=c1cc([S-])n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 353.225 | -4.0931 | 176.97 | 4 | 22 | 3 | 11 | 0.273741 |
3l0v | 1.75 | 2,010 | 724 | A | 485 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P78536 | Disintegrin and metalloproteinase domain-containing protein 17 | COc1ccc2[nH]n(C[C@@]3(C)NC(=O)NC3=O)c(=O)c2c1 | 290.279 | -0.0637 | 105.22 | 3 | 21 | 3 | 5 | 0.688347 |
3l0v | 1.75 | 2,010 | 724 | B | 485 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P78536 | Disintegrin and metalloproteinase domain-containing protein 17 | COc1ccc2[nH]n(C[C@@]3(C)NC(=O)NC3=O)c(=O)c2c1 | 290.279 | -0.0637 | 105.22 | 3 | 21 | 3 | 5 | 0.688347 |
3l13 | 3.0 | 2,010 | JZW | A | 1 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1 | 504.658 | 0.3473 | 100.3 | 6 | 34 | 2 | 8 | 0.49966 |
3l14 | 1.22 | 2,011 | I7B | A | 301 | ki | = | 75 | nM | -7.124939 | BindingDB | Ki=75nM,IC50=90nM | P00918 | Carbonic anhydrase 2 | Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | 285.734 | -0.783 | 146.34 | 2 | 16 | 3 | 5 | 0.609726 |
3l16 | 2.9 | 2,010 | JZX | A | 1 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1 | 490.635 | -0.1678 | 118.98 | 5 | 33 | 2 | 9 | 0.506214 |
3l17 | 3.0 | 2,010 | JZY | A | 1 | ic50 | = | 5.2 | nM | -8.283997 | BindingDB | IC50=5.2nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C[NH+]3CCN(S(C)(=O)=O)CC3)cc2n1 | 505.65 | -0.46438 | 131.87 | 5 | 34 | 2 | 10 | 0.472508 |
3l1b | 1.9 | 2,010 | 635 | A | 1 | ec50 | = | 88 | nM | -7.055517 | BindingDB | EC50=88nM | Q96RI1 | Farnesoid X receptor | CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCC[NH+]3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21 | 564.678 | 3.7171 | 85.3 | 8 | 41 | 2 | 5 | 0.321984 |
3l1n | 1.3 | 2,010 | PLM | A | 161 | kd | = | 6.34 | uM | -5.197911 | MOAD | Kd=6.34uM | O42721 | Cell wall antigen | CCCCCCCCCCCCCCCC(=O)[O-] | 255.422 | 4.2176 | 40.13 | 14 | 18 | 0 | 2 | 0.436001 |
3l38 | 2.1 | 2,010 | 879 | A | 1 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P56817 | Beta-secretase 1 | Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1 | 453.933 | 6.0833 | 78.85 | 6 | 33 | 1 | 6 | 0.336594 |
3l3a | 2.362 | 2,010 | 625 | A | 1 | ic50 | = | 0.42 | uM | -6.376751 | MOAD | ic50=0.42uM | P56817 | Beta-secretase 1 | N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | 442.95 | 6.18358 | 76.86 | 8 | 32 | 1 | 5 | 0.330165 |
3l3l | 2.5 | 2,010 | L3L | A | 351 | ki | = | 33 | nM | -7.481486 | MOAD | Ki=33.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c1C(=O)N(C1CC[NH2+]CC1)C2 | 260.317 | -0.5329 | 80.01 | 2 | 19 | 2 | 2 | 0.749181 |
3l3m | 2.5 | 2,010 | A92 | A | 351 | ki | = | 0.006 | uM | -8.221849 | MOAD | Ki=0.006uM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2nc(-c3ccc([C@@H]4CCCC[NH2+]4)cc3F)[nH]c12 | 339.394 | 2.2563 | 88.38 | 3 | 25 | 3 | 2 | 0.683242 |
3l3n | 2.3 | 2,010 | LSW | A | 1 | ki | = | 7,000 | nM | -5.154902 | BindingDB | Ki=7000nM | P12821 | Angiotensin-converting enzyme | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 494.592 | -1.9594 | 169.4 | 15 | 36 | 4 | 5 | 0.179581 |
3l3r | 2.0 | 2,011 | OAG | A | 187 | ki | = | 24 | nM | -7.619789 | BindingDB | Ki=24nM | P00374 | Dihydrofolate reductase | Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1 | 335.198 | 3.1081 | 102.74 | 3 | 22 | 3 | 6 | 0.67953 |
3l3x | 1.55 | 2,010 | DHT | A | 1 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
3l3z | 2.0 | 2,010 | DHT | A | 1 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
3l4t | 1.9 | 2,010 | BJ1 | A | 1001 | ki | = | 3.8 | uM | -5.420216 | MOAD | Ki=3.8uM | O43451 | Maltase-glucoamylase, intestinal | O=S(=O)([O-])O[C@@H]([C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)CO | 364.394 | -4.7395 | 187.81 | 8 | 22 | 6 | 10 | 0.138578 |
3l4u | 1.9 | 2,010 | DSK | A | 4001 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | O43451 | Maltase-glucoamylase, intestinal | OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO | 345.39 | -5.5022 | 182.07 | 8 | 22 | 9 | 9 | 0.193723 |
3l4v | 2.1 | 2,010 | KTL | A | 1001 | ki | = | 0.19 | uM | -6.721246 | MOAD | Ki=0.19uM | O43451 | Maltase-glucoamylase, intestinal | O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | 424.446 | -6.0177 | 228.27 | 10 | 26 | 8 | 12 | 0.093053 |
3l4w | 2.0 | 2,010 | MIG | A | 1001 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | O43451 | Maltase-glucoamylase, intestinal | OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 208.234 | -4.6792 | 105.59 | 3 | 14 | 6 | 5 | 0.279559 |
3l4x | 1.9 | 2,010 | NR3 | A | 1001 | ki | = | 0.13 | uM | -6.886057 | MOAD | Ki=0.13uM | O43451 | Maltase-glucoamylase, intestinal | O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | 424.446 | -6.0177 | 228.27 | 10 | 26 | 8 | 12 | 0.093053 |
3l4y | 1.8 | 2,010 | NR4 | A | 1001 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | O43451 | Maltase-glucoamylase, intestinal | O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | 424.446 | -6.0177 | 228.27 | 10 | 26 | 8 | 12 | 0.093053 |
3l4z | 2.0 | 2,010 | SSD | A | 1001 | ki | = | 0.19 | uM | -6.721246 | MOAD | Ki=0.19uM | O43451 | Maltase-glucoamylase, intestinal | O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | 334.368 | -4.1004 | 167.58 | 7 | 20 | 5 | 9 | 0.176439 |
3l58 | 1.8 | 2,010 | CS5 | A | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 582.712 | 4.00962 | 95.48 | 15 | 42 | 3 | 4 | 0.252486 |
3l58 | 1.8 | 2,010 | CS5 | B | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 582.712 | 4.00962 | 95.48 | 15 | 42 | 3 | 4 | 0.252486 |
3l59 | 2.0 | 2,010 | BDJ | A | 1 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | P56817 | Beta-secretase 1 | CC1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O | 252.725 | 0.1655 | 57.93 | 2 | 17 | 2 | 1 | 0.788269 |
3l5b | 1.8 | 2,010 | BDO | A | 1 | kd | = | 123 | uM | -3.910095 | MOAD | Kd=123.0uM | P56817 | Beta-secretase 1 | CC(C)C[C@@]1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O | 294.806 | 1.1917 | 57.93 | 4 | 20 | 2 | 1 | 0.876353 |
3l5b | 1.8 | 2,010 | BDO | B | 455 | kd | = | 123 | uM | -3.910095 | MOAD | Kd=123.0uM | P56817 | Beta-secretase 1 | CC(C)C[C@@]1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O | 294.806 | 1.1917 | 57.93 | 4 | 20 | 2 | 1 | 0.876353 |
3l5c | 1.8 | 2,010 | BDQ | A | 1 | ic50 | = | 7,000 | nM | -5.154902 | MOAD | ic50=7000.0nM | P56817 | Beta-secretase 1 | CC(C)C[C@@]1(C)NC(=[NH2+])N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O | 433.536 | 1.73168 | 122.85 | 7 | 32 | 4 | 3 | 0.530974 |
3l5c | 1.8 | 2,010 | BDQ | B | 1 | ic50 | = | 7,000 | nM | -5.154902 | MOAD | ic50=7000.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)C[C@@]1(C)NC(=[NH2+])N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O | 433.536 | 1.73168 | 122.85 | 7 | 32 | 4 | 3 | 0.530974 |
3l5d | 1.75 | 2,010 | BDV | A | 1 | ic50 | ~ | 78,000 | nM | -4.107905 | MOAD | ic50~78000.0nM | P56817 | Beta-secretase 1 | CCCCNC(=O)NCc1ccc(CN2C(=[NH2+])N[C@](C)(CC(C)C)C2=O)cc1 | 388.536 | 1.1376 | 99.06 | 9 | 28 | 4 | 2 | 0.47746 |
3l5d | 1.75 | 2,010 | BDV | B | 455 | ic50 | ~ | 78,000 | nM | -4.107905 | MOAD | ic50~78000.0nM | P56817 | Beta-secretase 1 | CCCCNC(=O)NCc1ccc(CN2C(=[NH2+])N[C@](C)(CC(C)C)C2=O)cc1 | 388.536 | 1.1376 | 99.06 | 9 | 28 | 4 | 2 | 0.47746 |
3l5e | 1.53 | 2,010 | BDW | A | 1 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P56817 | Beta-secretase 1 | CCC[C@H]1CN(Cc2ccc(CN3C(=[NH2+])N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1 | 536.785 | 4.4971 | 90.27 | 11 | 39 | 3 | 2 | 0.389083 |
3l5e | 1.53 | 2,010 | BDW | B | 455 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P56817 | Beta-secretase 1 | CCC[C@H]1CN(Cc2ccc(CN3C(=[NH2+])N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1 | 536.785 | 4.4971 | 90.27 | 11 | 39 | 3 | 2 | 0.389083 |
3l5f | 1.7 | 2,010 | BDX | A | 1 | ic50 | = | 605 | nM | -6.218245 | MOAD | ic50=605.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O | 320.501 | 2.2328 | 57.93 | 5 | 23 | 2 | 1 | 0.815979 |
3l5f | 1.7 | 2,010 | BDX | B | 1 | ic50 | = | 605 | nM | -6.218245 | MOAD | ic50=605.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O | 320.501 | 2.2328 | 57.93 | 5 | 23 | 2 | 1 | 0.815979 |
3l5m | 1.1 | 2,010 | COU | A | 802 | kd | = | 8.4 | uM | -5.075721 | MOAD | Kd=8.4uM | Q3ZDM6 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
3l5m | 1.1 | 2,010 | COU | A | 801 | kd | = | 8.4 | uM | -5.075721 | MOAD | Kd=8.4uM | Q3ZDM6 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
3l5r | 1.94 | 2,010 | 47X | A | 123 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
3l66 | 1.28 | 2,010 | COU | A | 801 | kd | = | 20.9 | uM | -4.679854 | MOAD | Kd=20.9uM | Q3ZDM6 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
3l66 | 1.28 | 2,010 | COU | A | 802 | kd | = | 20.9 | uM | -4.679854 | MOAD | Kd=20.9uM | Q3ZDM6 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
3l68 | 1.75 | 2,010 | COU | A | 801 | kd | = | 69.2 | uM | -4.159894 | MOAD | Kd=69.2uM | Q3ZDM6 | Xenobiotic reductase A | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
3l79 | 1.86 | 2,010 | DKX | A | 843 | ki | = | 3.46 | mM | -2.460924 | MOAD | Ki=3.46mM | P00489 | Glycogen phosphorylase, muscle form | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)[nH]1 | 276.22 | -2.5138 | 124.78 | 2 | 19 | 4 | 7 | 0.47252 |
3l7a | 1.9 | 2,010 | DKY | A | 843 | ki | = | 46.42 | uM | -4.333295 | MOAD | Ki=46.42uM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1)c1ccccc1 | 379.344 | -0.5548 | 133.91 | 4 | 27 | 4 | 8 | 0.559721 |
3l7b | 2.0 | 2,010 | DKZ | A | 843 | ki | = | 4.01 | mM | -2.396856 | MOAD | Ki=4.01mM | P00489 | Glycogen phosphorylase, muscle form | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1 | 275.236 | -2.2249 | 130.83 | 2 | 19 | 4 | 8 | 0.48033 |
3l7c | 1.93 | 2,010 | DK4 | A | 843 | ki | = | 3.67 | mM | -2.435334 | MOAD | Ki=3.67mM | P00489 | Glycogen phosphorylase, muscle form | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)cc1F | 294.21 | -2.3747 | 124.78 | 2 | 20 | 4 | 7 | 0.482837 |
3l7d | 2.0 | 2,010 | DK5 | A | 843 | ki | = | 6.55 | mM | -2.183759 | MOAD | Ki=6.55mM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccn([C@H]2C[C@@H](F)[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1 | 363.345 | 0.4744 | 113.68 | 4 | 26 | 3 | 7 | 0.727908 |
3l8s | 2.35 | 2,010 | BFF | A | 361 | kd | = | 99 | nM | -7.004365 | MOAD | Kd=99.0nM | Q16539 | Mitogen-activated protein kinase 14 | NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCC[NH+]1CCCC1 | 533.419 | 2.4421 | 110.78 | 10 | 32 | 4 | 5 | 0.351946 |
3l8v | 2.4 | 2,010 | L8V | A | 1 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | P08581 | Hepatocyte growth factor receptor | Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 | 451.408 | 5.2643 | 102.16 | 6 | 33 | 3 | 6 | 0.36945 |
3l8x | 2.4 | 2,010 | N4D | A | 361 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q16539 | Mitogen-activated protein kinase 14 | CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1 | 358.405 | 3.22712 | 84.73 | 4 | 27 | 2 | 6 | 0.585018 |
3l9h | 2.0 | 2,010 | EMQ | A | 601 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P52732,P52732 | Kinesin-like protein KIF11,Kinesin-like protein KIF11 | C[NH+](C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1 | 477.551 | 3.1522 | 66.83 | 6 | 34 | 4 | 3 | 0.516989 |
3l9h | 2.0 | 2,010 | EMQ | B | 602 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P52732,P52732 | Kinesin-like protein KIF11,Kinesin-like protein KIF11 | C[NH+](C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1 | 477.551 | 3.1522 | 66.83 | 6 | 34 | 4 | 3 | 0.516989 |
3l9l | 2.0 | 2,011 | L9L | A | 351 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | P17612,P61925 | cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha | [NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 | 433.479 | 3.5886 | 81.66 | 6 | 30 | 3 | 4 | 0.555786 |
3l9l | 2.0 | 2,011 | L9L | B | 351 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | P17612,P61925 | cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha | [NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 | 433.479 | 3.5886 | 81.66 | 6 | 30 | 3 | 4 | 0.555786 |
3lau | 2.1 | 2,010 | OFI | A | 1 | ic50 | = | 0.044 | uM | -7.356547 | MOAD | ic50=0.044uM | O14965 | Serine/threonine-protein kinase 6 | CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12 | 295.342 | 3.6741 | 78.01 | 4 | 22 | 3 | 3 | 0.686816 |
3lb1 | 1.76 | 2,010 | IOL | A | 191 | kd | = | 0.536 | mM | -3.270835 | MOAD | Kd=0.536mM | Q9NAV8 | Dehaloperoxidase A | Oc1ccc(I)cc1 | 220.009 | 1.9968 | 20.23 | 0 | 8 | 1 | 1 | 0.662595 |
3lb1 | 1.76 | 2,010 | IOL | B | 192 | kd | = | 0.536 | mM | -3.270835 | MOAD | Kd=0.536mM | Q9NAV8 | Dehaloperoxidase A | Oc1ccc(I)cc1 | 220.009 | 1.9968 | 20.23 | 0 | 8 | 1 | 1 | 0.662595 |
3lb2 | 1.06 | 2,010 | BML | A | 191 | kd | = | 1.15 | mM | -2.939302 | MOAD | Kd=1.15mM | Q9NAV8 | DEHALOPEROXIDASE A | Oc1ccc(Br)cc1 | 173.009 | 2.1547 | 20.23 | 0 | 8 | 1 | 1 | 0.636683 |
3lb2 | 1.06 | 2,010 | BML | B | 192 | kd | = | 1.15 | mM | -2.939302 | MOAD | Kd=1.15mM | Q9NAV8 | DEHALOPEROXIDASE A | Oc1ccc(Br)cc1 | 173.009 | 2.1547 | 20.23 | 0 | 8 | 1 | 1 | 0.636683 |
3lb3 | 1.85 | 2,010 | 4CH | A | 191 | kd | = | 1.78 | mM | -2.74958 | MOAD | Kd=1.78mM | Q9NAV8 | Dehaloperoxidase A | Oc1ccc(Cl)cc1 | 128.558 | 2.0456 | 20.23 | 0 | 8 | 1 | 1 | 0.567108 |
3lb3 | 1.85 | 2,010 | 4CH | B | 192 | kd | = | 1.78 | mM | -2.74958 | MOAD | Kd=1.78mM | Q9NAV8 | Dehaloperoxidase A | Oc1ccc(Cl)cc1 | 128.558 | 2.0456 | 20.23 | 0 | 8 | 1 | 1 | 0.567108 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.