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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5etl | 1.82 | 2,016 | 5RV | A | 206 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P26281,P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccccc1CSc1nc2c(=O)nc(N)[nH]c2[nH]1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
5etl | 1.82 | 2,016 | 5RV | B | 204 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P26281,P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccccc1CSc1nc2c(=O)nc(N)[nH]c2[nH]1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
5etl | 1.82 | 2,016 | 5RV | C | 205 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P26281,P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccccc1CSc1nc2c(=O)nc(N)[nH]c2[nH]1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
5etl | 1.82 | 2,016 | 5RV | D | 204 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P26281,P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccccc1CSc1nc2c(=O)nc(N)[nH]c2[nH]1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
5etm | 1.46 | 2,016 | 5RW | A | 201 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2nc(SCc3ccc(F)cc3)[nH]c2c(=O)[nH]1 | 291.311 | 1.6598 | 100.45 | 3 | 20 | 3 | 5 | 0.637117 |
5etn | 1.4 | 2,016 | 5RX | A | 206 | kd | = | 4.3 | uM | -5.366532 | MOAD | Kd=4.3uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCc3ccc(Cl)cc3)nc2c(=O)[nH]1 | 307.766 | 2.1741 | 100.45 | 3 | 20 | 3 | 5 | 0.643841 |
5eto | 1.07 | 2,016 | 5RY | A | 201 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1 | 316.321 | 1.53148 | 124.24 | 3 | 22 | 3 | 6 | 0.629392 |
5etp | 1.05 | 2,016 | 5RZ | A | 209 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2c(=O)[nH]1 | 380.227 | 1.9659 | 117.52 | 4 | 22 | 3 | 6 | 0.470595 |
5etq | 1.96 | 2,016 | YH2 | A | 204 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
5etq | 1.96 | 2,016 | YH2 | B | 204 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
5etr | 1.32 | 2,016 | 5RW | A | 202 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2nc(SCc3ccc(F)cc3)[nH]c2c(=O)[nH]1 | 291.311 | 1.6598 | 100.45 | 3 | 20 | 3 | 5 | 0.637117 |
5etr | 1.32 | 2,016 | 5RW | B | 202 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2nc(SCc3ccc(F)cc3)[nH]c2c(=O)[nH]1 | 291.311 | 1.6598 | 100.45 | 3 | 20 | 3 | 5 | 0.637117 |
5ets | 1.95 | 2,016 | 5RX | A | 202 | kd | = | 1.24 | uM | -5.906578 | MOAD | Kd=1.24uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCc3ccc(Cl)cc3)nc2c(=O)[nH]1 | 307.766 | 2.1741 | 100.45 | 3 | 20 | 3 | 5 | 0.643841 |
5ets | 1.95 | 2,016 | 5RX | B | 202 | kd | = | 1.24 | uM | -5.906578 | MOAD | Kd=1.24uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCc3ccc(Cl)cc3)nc2c(=O)[nH]1 | 307.766 | 2.1741 | 100.45 | 3 | 20 | 3 | 5 | 0.643841 |
5ett | 1.55 | 2,016 | 5RY | A | 202 | kd | = | 0.59 | uM | -6.229148 | MOAD | Kd=0.59uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1 | 316.321 | 1.53148 | 124.24 | 3 | 22 | 3 | 6 | 0.629392 |
5ett | 1.55 | 2,016 | 5RY | B | 202 | kd | = | 0.59 | uM | -6.229148 | MOAD | Kd=0.59uM | Q2G0Q5,Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase,2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1 | 316.321 | 1.53148 | 124.24 | 3 | 22 | 3 | 6 | 0.629392 |
5etv | 1.72 | 2,016 | 5RZ | A | 202 | kd | = | 0.57 | uM | -6.244125 | MOAD | Kd=0.57uM | Q2G0Q5 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2c(=O)[nH]1 | 380.227 | 1.9659 | 117.52 | 4 | 22 | 3 | 6 | 0.470595 |
5ety | 2.9 | 2,016 | K56 | A | 1402 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | O95271 | Tankyrase-1 | COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC | 433.512 | 3.9111 | 79.82 | 5 | 32 | 1 | 6 | 0.657222 |
5ety | 2.9 | 2,016 | K56 | B | 1402 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | O95271 | Tankyrase-1 | COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC | 433.512 | 3.9111 | 79.82 | 5 | 32 | 1 | 6 | 0.657222 |
5ety | 2.9 | 2,016 | K56 | C | 1402 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | O95271 | Tankyrase-1 | COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC | 433.512 | 3.9111 | 79.82 | 5 | 32 | 1 | 6 | 0.657222 |
5ety | 2.9 | 2,016 | K56 | D | 1402 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | O95271 | Tankyrase-1 | COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC | 433.512 | 3.9111 | 79.82 | 5 | 32 | 1 | 6 | 0.657222 |
5eu1 | 1.6 | 2,016 | 5SW | A | 201 | kd | = | 15.4 | nM | -7.812479 | MOAD | Kd=15.4nM | Q9H8M2 | BRD9 | COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
5eu1 | 1.6 | 2,016 | 5SW | B | 201 | kd | = | 15.4 | nM | -7.812479 | MOAD | Kd=15.4nM | Q9H8M2 | BRD9 | COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
5eud | 2.24 | 2,016 | 5S6 | A | 603 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | Q67PY4,Q67PY4 | Putative sphingosine-1-phosphate lyase,Putative sphingosine-1-phosphate lyase | COc1cc(C)c(C[NH2+]C[C@@H](NC(=O)c2cc(C)on2)c2ccc(C#CCO)cc2)cc1C | 448.543 | 2.18696 | 101.2 | 8 | 33 | 3 | 5 | 0.458801 |
5eud | 2.24 | 2,016 | 5S6 | A | 602 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | Q67PY4,Q67PY4 | Putative sphingosine-1-phosphate lyase,Putative sphingosine-1-phosphate lyase | COc1cc(C)c(C[NH2+]C[C@@H](NC(=O)c2cc(C)on2)c2ccc(C#CCO)cc2)cc1C | 448.543 | 2.18696 | 101.2 | 8 | 33 | 3 | 5 | 0.458801 |
5eva | 1.45 | 2,016 | 5S9 | A | 801 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | Cn1nccc1C(=O)Nc1ccc(F)cc1F | 237.209 | 1.9506 | 46.92 | 2 | 17 | 1 | 3 | 0.867289 |
5evb | 1.841 | 2,016 | 3R9 | A | 403 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P52700 | Metallo-beta-lactamase L1 | O=C([O-])[C@H]1CS[C@@H]2CS[C@@H](CS)[N@H+]12 | 237.371 | -1.9346 | 44.57 | 2 | 13 | 2 | 5 | 0.548952 |
5evd | 1.8 | 2,016 | VC2 | A | 401 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P52700 | Metallo-beta-lactamase L1 | CC1(C)S[C@@H]2CS[C@@H](CS)[N@@H+]2[C@H]1C(=O)[O-] | 265.425 | -1.156 | 44.57 | 2 | 15 | 2 | 5 | 0.618683 |
5evk | 1.627 | 2,016 | 3C7 | A | 401 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | P52700 | Metallo-beta-lactamase L1 | O=C([O-])[C@@H]1CS[C@H]2CS[C@H](CS)[N@H+]21 | 237.371 | -1.9346 | 44.57 | 2 | 13 | 2 | 5 | 0.548952 |
5evz | 1.85 | 2,016 | ADP | A | 503 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5evz | 1.85 | 2,016 | ADP | B | 503 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5ew0 | 1.3 | 2,016 | 3C7 | A | 302 | ki | = | 0.26 | uM | -6.585027 | MOAD | Ki=0.26uM | Q9RMI1,Q9RMI1 | Beta-lactamase,Beta-lactamase | O=C([O-])[C@@H]1CS[C@H]2CS[C@H](CS)[N@H+]21 | 237.371 | -1.9346 | 44.57 | 2 | 13 | 2 | 5 | 0.548952 |
5ew0 | 1.3 | 2,016 | 3C7 | B | 302 | ki | = | 0.26 | uM | -6.585027 | MOAD | Ki=0.26uM | Q9RMI1 | Beta-lactamase | O=C([O-])[C@@H]1CS[C@H]2CS[C@H](CS)[N@H+]21 | 237.371 | -1.9346 | 44.57 | 2 | 13 | 2 | 5 | 0.548952 |
5ew3 | 2.5 | 2,015 | 5T2 | A | 1201 | ic50 | = | 0.0012 | uM | -8.920819 | MOAD | ic50=0.0012uM | P35968 | Vascular endothelial growth factor receptor 2 | O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1 | 371.362 | 4.9648 | 54.02 | 5 | 27 | 2 | 3 | 0.666167 |
5ew3 | 2.5 | 2,015 | 5T2 | B | 1201 | ic50 | = | 0.0012 | uM | -8.920819 | MOAD | ic50=0.0012uM | P35968 | Vascular endothelial growth factor receptor 2 | O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1 | 371.362 | 4.9648 | 54.02 | 5 | 27 | 2 | 3 | 0.666167 |
5ew8 | 1.63 | 2,016 | 5SF | A | 803 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | P11362 | Fibroblast growth factor receptor 1 | COc1cc(OC)cc(N(CC[NH2+]C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | 447.563 | 3.1574 | 81.91 | 9 | 33 | 1 | 7 | 0.424496 |
5ew8 | 1.63 | 2,016 | 5SF | B | 802 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | P11362 | Fibroblast growth factor receptor 1 | COc1cc(OC)cc(N(CC[NH2+]C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | 447.563 | 3.1574 | 81.91 | 9 | 33 | 1 | 7 | 0.424496 |
5ew9 | 2.181 | 2,016 | 5VC | A | 1000 | ki | < | 0.01 | nM | -11 | MOAD | Ki<0.01nM | O14965 | Aurora kinase A | O=C([O-])[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 | 460.938 | 4.3746 | 87.17 | 7 | 31 | 1 | 7 | 0.562823 |
5ewd | 1.58 | 2,016 | 5SH | A | 801 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | c1ccc(-c2ccncc2)cc1 | 155.2 | 2.7486 | 12.89 | 1 | 12 | 0 | 1 | 0.616662 |
5ewh | 1.63 | 2,016 | 5SG | A | 801 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | P55201 | Peregrin | Oc1cccc2cnccc12 | 145.161 | 1.9404 | 33.12 | 0 | 11 | 1 | 2 | 0.614103 |
5ewj | 2.77 | 2,016 | QEL | B | 503 | kd | = | 7.6 | nM | -8.119186 | BindingDB | Ki=10.0nM,Kd=7.6nM,IC50=110nM | A0A1L8F5J9,Q13224 | NMDA glutamate receptor subunit,Glutamate receptor ionotropic, NMDA 2B | C[C@@H]([C@H](O)c1ccc(O)cc1)[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 326.46 | 2.3517 | 44.9 | 5 | 24 | 3 | 2 | 0.789682 |
5ewj | 2.77 | 2,016 | QEL | D | 503 | kd | = | 7.6 | nM | -8.119186 | BindingDB | Ki=10.0nM,Kd=7.6nM,IC50=110nM | A0A1L8F5J9,Q13224 | NMDA glutamate receptor subunit,Glutamate receptor ionotropic, NMDA 2B | C[C@@H]([C@H](O)c1ccc(O)cc1)[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 326.46 | 2.3517 | 44.9 | 5 | 24 | 3 | 2 | 0.789682 |
5ewk | 1.6 | 2,016 | P34 | A | 301 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | C9Z6T8 | Putative ADP-Ribosyltransferase Scabin | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
5ewm | 2.76 | 2,016 | 5SM | B | 503 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | A0A1L8F5J9,Q13224 | NMDA glutamate receptor subunit,Glutamate receptor ionotropic, NMDA 2B | Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1 | 318.302 | 3.77352 | 43.6 | 4 | 23 | 0 | 4 | 0.735227 |
5ewm | 2.76 | 2,016 | 5SM | D | 503 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | A0A1L8F5J9,Q13224 | NMDA glutamate receptor subunit,Glutamate receptor ionotropic, NMDA 2B | Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1 | 318.302 | 3.77352 | 43.6 | 4 | 23 | 0 | 4 | 0.735227 |
5ewy | 1.4 | 2,016 | 5TQ | A | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | C9Z6T8 | Putative ADP-Ribosyltransferase Scabin | O=C([O-])CCC[N@@H+]1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 | 304.321 | -0.8617 | 77.43 | 4 | 22 | 2 | 3 | 0.771394 |
5exl | 2.3 | 2,016 | 5SS | A | 301 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | P03951 | Coagulation factor XIa light chain | [NH3+]C[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1 | 470.597 | 3.7788 | 118.54 | 7 | 35 | 4 | 4 | 0.328636 |
5exm | 2.09 | 2,016 | 5ST | A | 301 | ki | = | 6.3 | nM | -8.200659 | MOAD | Ki=6.3nM | P03951 | Coagulation factor XIa light chain | COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](C[NH3+])CC3)c2)cc1 | 487.624 | 4.3752 | 107.96 | 8 | 36 | 3 | 4 | 0.438269 |
5exn | 1.49 | 2,016 | 5SU | A | 302 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P03951 | Coagulation factor XIa light chain | COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1 | 580.048 | 5.6694 | 123.92 | 9 | 42 | 2 | 8 | 0.215595 |
5exw | 1.9 | 2,016 | 7DT | A | 501 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.162 | -3.552 | 277.56 | 8 | 31 | 3 | 17 | 0.2945 |
5exw | 1.9 | 2,016 | 7DT | B | 501 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.162 | -3.552 | 277.56 | 8 | 31 | 3 | 17 | 0.2945 |
5ey0 | 1.6 | 2,016 | GTP | A | 302 | kd | = | 2.26 | mM | -2.645892 | MOAD | Kd=2.26mM | A7X1N2,A7X1N2 | GTP-sensing transcriptional pleiotropic repressor CodY,GTP-sensing transcriptional pleiotropic repressor CodY | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
5ey0 | 1.6 | 2,016 | GTP | B | 302 | kd | = | 2.26 | mM | -2.645892 | MOAD | Kd=2.26mM | A7X1N2,A7X1N2 | GTP-sensing transcriptional pleiotropic repressor CodY,GTP-sensing transcriptional pleiotropic repressor CodY | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
5ey1 | 2.0 | 2,016 | GTP | A | 302 | kd | = | 2.26 | mM | -2.645892 | MOAD | Kd=2.26mM | A7X1N2,A7X1N2 | GTP-sensing transcriptional pleiotropic repressor CodY,GTP-sensing transcriptional pleiotropic repressor CodY | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
5ey1 | 2.0 | 2,016 | GTP | B | 302 | kd | = | 2.26 | mM | -2.645892 | MOAD | Kd=2.26mM | A7X1N2,A7X1N2 | GTP-sensing transcriptional pleiotropic repressor CodY,GTP-sensing transcriptional pleiotropic repressor CodY | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
5ey4 | 1.86 | 2,016 | DTP | A | 501 | kd | = | 0.00075 | M | -3.124939 | MOAD | Kd=0.00075M | P11021,P11021 | 78 kDa glucose-regulated protein,78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5ey4 | 1.86 | 2,016 | DTP | B | 501 | kd | = | 0.00075 | M | -3.124939 | MOAD | Kd=0.00075M | P11021,P11021 | 78 kDa glucose-regulated protein,78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
5eyc | 1.8 | 2,016 | 5SZ | A | 1401 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P08581 | Hepatocyte growth factor receptor | Cc1cc(-c2cc(F)c3nnc([C@@H](C)n4ccc5ncccc5c4=O)n3c2)on1 | 390.378 | 3.15102 | 91.11 | 3 | 29 | 0 | 8 | 0.469998 |
5eyd | 1.85 | 2,016 | 5T1 | A | 1401 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P08581 | Hepatocyte growth factor receptor | COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1 | 463.473 | 2.6133 | 101.36 | 7 | 34 | 0 | 10 | 0.342067 |
5eyk | 1.93 | 2,016 | 5U5 | A | 401 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | Q6DE08,O13024 | Aurora kinase B-A,Inner centromere protein A | CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+](C)C)cc1)c1ccccc1 | 465.577 | 2.7512 | 74.67 | 6 | 35 | 4 | 3 | 0.334169 |
5eyk | 1.93 | 2,016 | 5U5 | B | 401 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | O13024,Q6DE08 | Inner centromere protein A,Aurora kinase B-A | CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+](C)C)cc1)c1ccccc1 | 465.577 | 2.7512 | 74.67 | 6 | 35 | 4 | 3 | 0.334169 |
5eym | 2.7 | 2,016 | 5U5 | A | 401 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+](C)C)cc1)c1ccccc1 | 465.577 | 2.7512 | 74.67 | 6 | 35 | 4 | 3 | 0.334169 |
5eym | 2.7 | 2,016 | 5U5 | B | 401 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+](C)C)cc1)c1ccccc1 | 465.577 | 2.7512 | 74.67 | 6 | 35 | 4 | 3 | 0.334169 |
5eyr | 1.57 | 2,016 | 5T0 | A | 301 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P9WMC1 | EthR | C[NH2+]Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1 | 330.496 | 1.9988 | 40.16 | 6 | 24 | 1 | 2 | 0.866535 |
5ezg | 1.84 | 2,016 | 5T4 | A | 301 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(NCC1CCN(c2ncccn2)CC1)N1CCCC1 | 289.383 | 1.4984 | 61.36 | 3 | 21 | 1 | 4 | 0.915762 |
5ezg | 1.84 | 2,016 | 5T4 | A | 302 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(NCC1CCN(c2ncccn2)CC1)N1CCCC1 | 289.383 | 1.4984 | 61.36 | 3 | 21 | 1 | 4 | 0.915762 |
5ezh | 1.7 | 2,016 | 841 | A | 302 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(NCC1CCN(c2ccccn2)CC1)N1CCCC1 | 288.395 | 2.1034 | 48.47 | 3 | 21 | 1 | 3 | 0.926404 |
5ezh | 1.7 | 2,016 | 841 | A | 301 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(NCC1CCN(c2ccccn2)CC1)N1CCCC1 | 288.395 | 2.1034 | 48.47 | 3 | 21 | 1 | 3 | 0.926404 |
5ezv | 2.99 | 2,016 | C1V | A | 602 | kd | = | 487 | nM | -6.312471 | BindingDB | Kd=487nM,EC50=390nM | Q9Y478 | 5'-AMP-activated protein kinase subunit beta-1 | N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O | 360.394 | 4.20648 | 97.11 | 2 | 26 | 3 | 5 | 0.498778 |
5ezv | 2.99 | 2,016 | C1V | C | 602 | kd | = | 487 | nM | -6.312471 | BindingDB | Kd=487nM,EC50=390nM | Q9Y478 | 5'-AMP-activated protein kinase subunit beta-1 | N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O | 360.394 | 4.20648 | 97.11 | 2 | 26 | 3 | 5 | 0.498778 |
5ezx | 1.9 | 2,016 | 5T5 | A | 501 | ic50 | = | 87 | nM | -7.060481 | MOAD | ic50=87.0nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@](c2ccc(OC(F)F)cc2)([C@@H]2C[C@H]2C(=O)c2cncc(Cl)c2)CO1 | 408.812 | 1.4762 | 88.41 | 6 | 28 | 2 | 5 | 0.706718 |
5ezz | 2.1 | 2,016 | 5T6 | A | 501 | ic50 | = | 145 | nM | -6.838632 | MOAD | ic50=145.0nM | P56817 | Beta-secretase 1 | Cc1cc([C@@]2(c3cccc(-c4cncc(Cl)c4)c3)COC(N)=[NH+]2)ccc1OC(F)F | 430.862 | 2.98092 | 71.34 | 5 | 30 | 2 | 4 | 0.652523 |
5f00 | 1.95 | 2,016 | 5T8 | A | 504 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cccc(Nc3cccc4cc(Cl)cnc34)c2)COCC(N)=[NH+]1 | 367.86 | 2.315 | 74.14 | 3 | 26 | 3 | 4 | 0.663837 |
5f01 | 1.52 | 2,016 | 5T7 | A | 504 | ic50 | = | 420 | nM | -6.376751 | MOAD | ic50=420.0nM | P56817 | Beta-secretase 1 | C[C@]1([C@@H]2C[C@H]2C(=O)Nc2cccc3cc(Cl)cnc23)[NH+]=C(N)OCC1(F)F | 395.817 | 1.2823 | 91.21 | 3 | 27 | 3 | 4 | 0.72986 |
5f0f | 1.76 | 2,016 | 5TD | A | 301 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | N#Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1 | 311.429 | 3.17728 | 47.34 | 4 | 23 | 0 | 3 | 0.857791 |
5f0h | 1.99 | 2,016 | 5TC | A | 301 | ic50 | = | 33 | uM | -4.481486 | MOAD | ic50=33.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | N#Cc1ccc(N2CCC(CCC(=O)NCc3ccc(N4CCCCC4)cc3)CC2)cc1 | 430.596 | 4.86158 | 59.37 | 7 | 32 | 1 | 4 | 0.681362 |
5f1h | 1.82 | 2,016 | 5U6 | A | 201 | kd | = | 14.1 | nM | -7.850781 | MOAD | Kd=14.1nM | Q9H8M2 | Bromodomain-containing protein 9 | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
5f1h | 1.82 | 2,016 | 5U6 | B | 201 | kd | = | 14.1 | nM | -7.850781 | MOAD | Kd=14.1nM | Q9H8M2 | Bromodomain-containing protein 9 | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
5f1j | 1.631 | 2,016 | 5TO | A | 302 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(CCC1CCCC1)N1CCCC1 | 195.306 | 2.5792 | 20.31 | 3 | 14 | 0 | 1 | 0.677504 |
5f1j | 1.631 | 2,016 | 5TO | A | 301 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(CCC1CCCC1)N1CCCC1 | 195.306 | 2.5792 | 20.31 | 3 | 14 | 0 | 1 | 0.677504 |
5f1l | 2.3 | 2,016 | 5U2 | A | 201 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | Q9H8M2 | Bromodomain-containing protein 9 | COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1C[N@H+]1C[C@@H](O)C1 | 345.419 | 0.13732 | 65.13 | 5 | 25 | 2 | 5 | 0.809008 |
5f1l | 2.3 | 2,016 | 5U2 | B | 201 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | Q9H8M2 | Bromodomain-containing protein 9 | COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1C[N@H+]1C[C@@H](O)C1 | 345.419 | 0.13732 | 65.13 | 5 | 25 | 2 | 5 | 0.809008 |
5f1r | 2.25 | 2,016 | 42O | A | 301 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P22262,P22262 | Listeriolysin regulatory protein,Listeriolysin regulatory protein | O=C([O-])[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 | 376.457 | 2.8664 | 62.13 | 4 | 27 | 0 | 5 | 0.702458 |
5f1r | 2.25 | 2,016 | 42O | B | 301 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P22262,P22262 | Listeriolysin regulatory protein,Listeriolysin regulatory protein | O=C([O-])[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 | 376.457 | 2.8664 | 62.13 | 4 | 27 | 0 | 5 | 0.702458 |
5f1u | 2.35 | 2,016 | 3VN | A | 301 | ic50 | = | 400 | nM | -6.39794 | MOAD | ic50=400.0nM | Q9PPB4,Q9PPB4 | 4-hydroxy-tetrahydrodipicolinate synthase,4-hydroxy-tetrahydrodipicolinate synthase | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)[O-])C(=O)[O-] | 320.434 | -5.9478 | 190.82 | 13 | 22 | 4 | 4 | 0.245615 |
5f1u | 2.35 | 2,016 | 3VN | D | 301 | ic50 | = | 400 | nM | -6.39794 | MOAD | ic50=400.0nM | Q9PPB4,Q9PPB4 | 4-hydroxy-tetrahydrodipicolinate synthase,4-hydroxy-tetrahydrodipicolinate synthase | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)[O-])C(=O)[O-] | 320.434 | -5.9478 | 190.82 | 13 | 22 | 4 | 4 | 0.245615 |
5f1v | 2.2 | 2,016 | 3VN | A | 304 | ki | ~ | 200 | nM | -6.69897 | MOAD | Ki~200.0nM | Q9PPB4,Q9PPB4 | 4-hydroxy-tetrahydrodipicolinate synthase,4-hydroxy-tetrahydrodipicolinate synthase | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)[O-])C(=O)[O-] | 320.434 | -5.9478 | 190.82 | 13 | 22 | 4 | 4 | 0.245615 |
5f1v | 2.2 | 2,016 | 3VN | A | 301 | ki | ~ | 200 | nM | -6.69897 | MOAD | Ki~200.0nM | Q9PPB4 | 4-hydroxy-tetrahydrodipicolinate synthase | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)[O-])C(=O)[O-] | 320.434 | -5.9478 | 190.82 | 13 | 22 | 4 | 4 | 0.245615 |
5f1v | 2.2 | 2,016 | 3VN | B | 305 | ki | ~ | 200 | nM | -6.69897 | MOAD | Ki~200.0nM | Q9PPB4,Q9PPB4 | 4-hydroxy-tetrahydrodipicolinate synthase,4-hydroxy-tetrahydrodipicolinate synthase | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)[O-])C(=O)[O-] | 320.434 | -5.9478 | 190.82 | 13 | 22 | 4 | 4 | 0.245615 |
5f1v | 2.2 | 2,016 | 3VN | D | 305 | ki | ~ | 200 | nM | -6.69897 | MOAD | Ki~200.0nM | Q9PPB4 | 4-hydroxy-tetrahydrodipicolinate synthase | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)[O-])C(=O)[O-] | 320.434 | -5.9478 | 190.82 | 13 | 22 | 4 | 4 | 0.245615 |
5f1x | 1.9 | 2,016 | ATP | A | 501 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5f1x | 1.9 | 2,016 | ATP | B | 501 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5f20 | 2.91 | 2,016 | 5U4 | A | 1200 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | Cc1ccccc1-n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O | 320.356 | 2.00492 | 94.52 | 2 | 24 | 2 | 6 | 0.590444 |
5f25 | 1.68 | 2,016 | 5TU | A | 201 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | Q9H8M2 | BRD9 | Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O | 242.278 | 1.45962 | 65.09 | 2 | 18 | 1 | 3 | 0.865997 |
5f25 | 1.68 | 2,016 | 5TU | B | 201 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | Q9H8M2 | BRD9 | Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O | 242.278 | 1.45962 | 65.09 | 2 | 18 | 1 | 3 | 0.865997 |
5f2p | 1.8 | 2,016 | 5TY | A | 201 | kd | = | 37.5 | uM | -4.425969 | MOAD | Kd=37.5uM | Q9H8M2 | BRD9 | CN(C)c1ncc2c(=O)n(C)ccc2n1 | 204.233 | 0.3945 | 51.02 | 1 | 15 | 0 | 5 | 0.674136 |
5f2p | 1.8 | 2,016 | 5TY | B | 201 | kd | = | 37.5 | uM | -4.425969 | MOAD | Kd=37.5uM | Q9H8M2 | BRD9 | CN(C)c1ncc2c(=O)n(C)ccc2n1 | 204.233 | 0.3945 | 51.02 | 1 | 15 | 0 | 5 | 0.674136 |
5f2r | 2.15 | 2,016 | ACP | A | 501 | kd | = | 0.000052 | M | -4.283997 | MOAD | Kd=5.2e-05M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 501.178 | -4.0461 | 281.22 | 8 | 31 | 3 | 17 | 0.290067 |
5f2r | 2.15 | 2,016 | ACP | B | 501 | kd | = | 0.000052 | M | -4.283997 | MOAD | Kd=5.2e-05M | P11021 | 78 kDa glucose-regulated protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 501.178 | -4.0461 | 281.22 | 8 | 31 | 3 | 17 | 0.290067 |
5f2s | 2.08 | 2,016 | 5TZ | A | 403 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2cc(C(=O)[O-])ccn2)cs1 | 220.233 | 0.1508 | 91.93 | 2 | 15 | 1 | 6 | 0.777316 |
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