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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4llp | 1.75 | 2,014 | 4ZE | A | 802 | ki | = | 16 | uM | -4.79588 | MOAD | Ki=16.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(N)ccc1O | 123.155 | 1.28282 | 46.25 | 0 | 9 | 2 | 2 | 0.402975 |
4llp | 1.75 | 2,014 | 4ZE | A | 801 | ki | = | 16 | uM | -4.79588 | MOAD | Ki=16.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(N)ccc1O | 123.155 | 1.28282 | 46.25 | 0 | 9 | 2 | 2 | 0.402975 |
4llx | 1.75 | 2,014 | 5ZE | A | 900 | ki | = | 1,300 | uM | -2.886057 | MOAD | Ki=1300.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(C)nc(N)n1 | 123.159 | 0.67564 | 51.8 | 0 | 9 | 1 | 3 | 0.551423 |
4lm0 | 1.66 | 2,014 | 5NI | A | 900 | ki | = | 560 | uM | -3.251812 | MOAD | Ki=560.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=[N+]([O-])c1ccc2[nH]ncc2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
4lm1 | 1.6 | 2,014 | 7ZE | A | 900 | ki | = | 590 | uM | -3.229148 | MOAD | Ki=590.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=[N+]([O-])c1cccc2ncccc12 | 174.159 | 2.143 | 56.03 | 1 | 13 | 0 | 3 | 0.491211 |
4lm2 | 1.55 | 2,014 | 8ZE | A | 900 | ki | = | 940 | uM | -3.026872 | MOAD | Ki=940.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | OCc1ccc2c(c1)OCCO2 | 166.176 | 0.9501 | 38.69 | 1 | 12 | 1 | 3 | 0.674658 |
4lm3 | 1.49 | 2,014 | 9ZE | A | 801 | ki | = | 1,200 | uM | -2.920819 | MOAD | Ki=1200.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CC(=O)c1ccc2c(c1)OCCO2 | 178.187 | 1.6604 | 35.53 | 1 | 13 | 0 | 3 | 0.613331 |
4lm4 | 1.48 | 2,014 | JPZ | A | 900 | ki | = | 910 | uM | -3.040959 | MOAD | Ki=910.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=c1nc[nH]c2ccccc12 | 146.149 | 0.9231 | 45.75 | 0 | 11 | 1 | 2 | 0.600351 |
4lmn | 2.8 | 2,013 | EUI | A | 503 | ic50 | = | 4.2 | nM | -8.376751 | BindingDB | IC50=4.2nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1 | 532.324 | 2.7549 | 69.18 | 4 | 30 | 3 | 3 | 0.531233 |
4lmu | 2.38 | 2,014 | QUE | A | 401 | kd | = | 25 | nM | -7.60206 | BindingDB | IC50=1100nM,Kd=25nM | P11309 | Serine/threonine-protein kinase pim-1 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.43419 |
4ln7 | 1.73 | 2,013 | 1ZQ | A | 306 | ic50 | = | 0.041 | uM | -7.387216 | MOAD | ic50=0.041uM | F0TRT1 | POLYMERASE PA | Oc1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nc1O | 299.276 | 4.105 | 53.35 | 2 | 22 | 2 | 3 | 0.748594 |
4lnx | 2.05 | 2,014 | T44 | A | 501 | ec50 | = | 19 | nM | -7.721246 | BindingDB | EC50=19nM | P10827 | Thyroid hormone receptor alpha | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
4lo1 | 2.254 | 2,013 | GAL | A | 301 | kd | ~ | 1.8 | mM | -2.744727 | MOAD | Kd~1.8mM | Q45871 | HA-33 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4lo1 | 2.254 | 2,013 | GAL | B | 301 | kd | ~ | 1.8 | mM | -2.744727 | MOAD | Kd~1.8mM | Q45871 | HA-33 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4loh | 2.25 | 2,013 | 1SY | A | 401 | kd | = | 5.3 | uM | -5.275724 | MOAD | Kd=5.3uM | Q86WV6,Q86WV6 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO[P@@](=O)([O-])O[C@@H]3[C@@H]4O)c2[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
4loi | 1.89 | 2,013 | 1YC | B | 401 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | Q86WV6,Q86WV6 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]4[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
4lok | 2.07 | 2,013 | 1YD | B | 401 | kd | = | 0.26 | uM | -6.585027 | MOAD | Kd=0.26uM | Q3TBT3,Q3TBT3 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Nc1nc2c(ncn2[C@@H]2O[C@H]3CO[P@@](=O)([O-])O[C@@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@H]4CO[P@@](=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
4lol | 2.43 | 2,013 | 1YE | A | 402 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | Q3TBT3,Q3TBT3 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4lol | 2.43 | 2,013 | 1YE | A | 401 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | Q3TBT3,Q3TBT3 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4lov | 1.5 | 2,014 | KGM | A | 201 | kd | = | 17.1 | nM | -7.767004 | MOAD | Kd=17.1nM | P08191 | Protein FimH | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
4lp0 | 1.95 | 2,013 | 1YM | A | 301 | ic50 | < | 10 | nM | -8 | MOAD | ic50<10.0nM | Q8DQB5 | Topoisomerase IV subunit B | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1 | 436.395 | 2.7908 | 119.93 | 5 | 30 | 2 | 7 | 0.634732 |
4lpb | 1.75 | 2,013 | 1YP | A | 301 | ic50 | < | 10 | nM | -8 | MOAD | ic50<10.0nM | Q8DQB5 | Topoisomerase IV subunit B | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1 | 477.428 | 3.7706 | 138.69 | 5 | 33 | 3 | 8 | 0.397645 |
4lpg | 2.35 | 2,014 | 1MV | F | 402 | kd | = | 55.6 | uM | -4.254925 | MOAD | Kd=55.6uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])ncnc3s2)cc1 | 411.272 | 0.18962 | 164.19 | 5 | 26 | 1 | 10 | 0.576974 |
4lph | 2.3 | 2,014 | YL3 | F | 402 | kd | = | 9.2 | uM | -5.036212 | MOAD | Kd=9.2uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(NCP(=O)([O-])[O-])ncnc3s2)cc1 | 333.309 | 1.94982 | 101 | 4 | 22 | 1 | 7 | 0.7324 |
4lqg | 1.77 | 2,014 | CTW | A | 823 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@](=O)([O-])OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)[O-])C(=O)[O-])C(=O)[O-] | 588.414 | -5.8077 | 280.11 | 19 | 40 | 3 | 13 | 0.100263 |
4lqy | 1.54 | 2,013 | AMP | A | 505 | ic50 | = | 129 | uM | -3.88941 | MOAD | ic50=129.0uM | Q9Y6X5 | Bis(5'-adenosyl)-triphosphatase ENPP4 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4lr6 | 1.29 | 2,013 | 1XA | A | 203 | ic50 | = | 33 | uM | -4.481486 | MOAD | ic50=33.0uM | O60885 | Bromodomain-containing protein 4 | Cc1noc(N)c1-c1ccccc1 | 174.203 | 2.23222 | 52.05 | 1 | 13 | 1 | 3 | 0.720789 |
4lrg | 2.21 | 2,013 | 1XB | A | 201 | ic50 | = | 0.026 | uM | -7.585027 | MOAD | ic50=0.026uM | O60885 | Bromodomain-containing protein 4 | Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=[NH+][C@H]2CC(N)=O | 400.911 | 2.82986 | 83.09 | 3 | 27 | 2 | 4 | 0.708667 |
4lrr | 2.41 | 2,013 | CF9 | A | 309 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | P0A886 | Thymidylate synthase | O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1 | 335.271 | 3.4998 | 95.74 | 3 | 25 | 0 | 6 | 0.314491 |
4lsj | 2.35 | 2,014 | LSJ | A | 801 | ki | = | 0.268 | nM | -9.571865 | MOAD | Ki=0.268nM | P04150 | Glucocorticoid receptor | CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1 | 435.545 | 5.3282 | 64.63 | 5 | 31 | 1 | 4 | 0.588446 |
4lts | 1.692 | 2,013 | LTS | A | 601 | ic50 | = | 4.4 | nM | -8.356547 | MOAD | ic50=4.4nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | N#C/[NH+]=C(\NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1 | 476.46 | 1.93238 | 118.08 | 6 | 33 | 3 | 5 | 0.215383 |
4lts | 1.692 | 2,013 | LTS | B | 601 | ic50 | = | 4.4 | nM | -8.356547 | MOAD | ic50=4.4nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | N#C/[NH+]=C(\NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1 | 476.46 | 1.93238 | 118.08 | 6 | 33 | 3 | 5 | 0.215383 |
4lu3 | 2.0 | 2,014 | AZM | A | 302 | kd | = | 11 | nM | -7.958607 | BindingDB | Ki=41nM,Kd=11nM,IC50=224nM | Q9ULX7 | Carbonic anhydrase 14 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
4lue | 3.04 | 2,014 | VSE | A | 602 | ic50 | = | 0.42658 | nM | -9.37 | BindingDB | IC50=0.426580nM | P08631 | Tyrosine-protein kinase HCK | C[NH+]1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 | 483.64 | 3.7868 | 73.64 | 5 | 36 | 2 | 6 | 0.451948 |
4lue | 3.04 | 2,014 | VSE | B | 603 | ic50 | = | 0.42658 | nM | -9.37 | BindingDB | IC50=0.426580nM | P08631 | Tyrosine-protein kinase HCK | C[NH+]1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 | 483.64 | 3.7868 | 73.64 | 5 | 36 | 2 | 6 | 0.451948 |
4luo | 1.54 | 2,013 | 1DZ | A | 201 | kd | = | 580 | uM | -3.236572 | MOAD | Kd=580.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)c1 | 277.303 | 2.21122 | 57.95 | 3 | 21 | 0 | 4 | 0.737189 |
4luo | 1.54 | 2,013 | 1DZ | A | 202 | kd | = | 580 | uM | -3.236572 | MOAD | Kd=580.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)c1 | 277.303 | 2.21122 | 57.95 | 3 | 21 | 0 | 4 | 0.737189 |
4luv | 1.4 | 2,013 | 1DZ | A | 202 | kd | = | 580 | uM | -3.236572 | MOAD | Kd=580.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)c1 | 277.303 | 2.21122 | 57.95 | 3 | 21 | 0 | 4 | 0.737189 |
4luv | 1.4 | 2,013 | 1XS | A | 201 | kd | = | 1,400 | uM | -2.853872 | MOAD | Kd=1400.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1 | 239.609 | 2.1026 | 53.27 | 2 | 16 | 0 | 3 | 0.806475 |
4luw | 2.25 | 2,013 | QJ8 | A | 503 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)C[NH2+]2)c1 | 358.466 | 0.69554 | 112.89 | 7 | 26 | 3 | 6 | 0.671306 |
4luw | 2.25 | 2,013 | QJ8 | B | 503 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)C[NH2+]2)c1 | 358.466 | 0.69554 | 112.89 | 7 | 26 | 3 | 6 | 0.671306 |
4lux | 1.86 | 2,013 | QJ8 | A | 803 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)C[NH2+]2)c1 | 358.466 | 0.69554 | 112.89 | 7 | 26 | 3 | 6 | 0.671306 |
4lux | 1.86 | 2,013 | QJ8 | B | 803 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)C[NH2+]2)c1 | 358.466 | 0.69554 | 112.89 | 7 | 26 | 3 | 6 | 0.671306 |
4luz | 1.9 | 2,013 | 1XT | A | 201 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccc(OCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)c1 | 492.487 | 3.41372 | 120.45 | 8 | 37 | 0 | 8 | 0.325441 |
4lv4 | 2.08 | 2,014 | 8HC | A | 403 | kd | = | 9.39 | uM | -5.027334 | MOAD | Kd=9.39uM | P9WQA3 | Fructose-bisphosphate aldolase | O=C([O-])c1ccc2cccc(O)c2n1 | 188.162 | 0.3039 | 73.25 | 1 | 14 | 1 | 4 | 0.698215 |
4lv9 | 1.807 | 2,013 | 20J | A | 601 | kd | = | 230,000 | nM | -3.638272 | BindingDB | Kd=230000nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 | 230.676 | 1.6818 | 58.53 | 0 | 14 | 1 | 3 | 0.737348 |
4lv9 | 1.807 | 2,013 | 20J | B | 601 | kd | = | 230,000 | nM | -3.638272 | BindingDB | Kd=230000nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 | 230.676 | 1.6818 | 58.53 | 0 | 14 | 1 | 3 | 0.737348 |
4lva | 1.55 | 2,013 | 20M | A | 601 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=S1(=O)NC(NCc2ccc(S(=O)(=O)N3CCC([NH+]4CCCC4)CC3)cc2)=[NH+]c2ccncc21 | 506.654 | -1.9368 | 126.88 | 5 | 34 | 4 | 6 | 0.374006 |
4lva | 1.55 | 2,013 | 20M | B | 601 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=S1(=O)NC(NCc2ccc(S(=O)(=O)N3CCC([NH+]4CCCC4)CC3)cc2)=[NH+]c2ccncc21 | 506.654 | -1.9368 | 126.88 | 5 | 34 | 4 | 6 | 0.374006 |
4lvb | 1.836 | 2,013 | 20N | A | 601 | kd | = | 78,000 | nM | -4.107905 | BindingDB | Kd=78000nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CC(=O)Nc1ccc(NC(=O)C2CC2)cc1 | 218.256 | 1.9935 | 58.2 | 3 | 16 | 2 | 2 | 0.814714 |
4lvb | 1.836 | 2,013 | 20N | B | 601 | kd | = | 78,000 | nM | -4.107905 | BindingDB | Kd=78000nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CC(=O)Nc1ccc(NC(=O)C2CC2)cc1 | 218.256 | 1.9935 | 58.2 | 3 | 16 | 2 | 2 | 0.814714 |
4lvd | 1.75 | 2,013 | 1EB | A | 603 | kd | = | 51,000 | nM | -4.29243 | BindingDB | Kd=51000nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1 | 206.201 | 1.9433 | 72.24 | 3 | 15 | 1 | 3 | 0.606333 |
4lvd | 1.75 | 2,013 | 1EB | B | 603 | kd | = | 51,000 | nM | -4.29243 | BindingDB | Kd=51000nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1 | 206.201 | 1.9433 | 72.24 | 3 | 15 | 1 | 3 | 0.606333 |
4lvg | 1.702 | 2,013 | 20O | A | 601 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1 | 378.453 | 3.6566 | 76.13 | 5 | 27 | 1 | 4 | 0.735116 |
4lvg | 1.702 | 2,013 | 20O | B | 601 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1 | 378.453 | 3.6566 | 76.13 | 5 | 27 | 1 | 4 | 0.735116 |
4lvt | 2.05 | 2,013 | 1XJ | A | 301 | ki | <= | 1 | nM | -9 | BindingDB | Ki=<1.000000nM,IC50=<15nM | P10415 | Apoptosis regulator Bcl-2 | CC1(C)CCC(c2ccc(Cl)cc2)=C(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CC[NH+]5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1 | 976.65 | 5.999 | 130.76 | 16 | 65 | 4 | 9 | 0.100074 |
4lvt | 2.05 | 2,013 | 1XJ | B | 301 | ki | <= | 1 | nM | -9 | BindingDB | Ki=<1.000000nM,IC50=<15nM | P10415 | Apoptosis regulator Bcl-2 | CC1(C)CCC(c2ccc(Cl)cc2)=C(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CC[NH+]5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1 | 976.65 | 5.999 | 130.76 | 16 | 65 | 4 | 9 | 0.100074 |
4lw1 | 1.631 | 2,013 | 1XS | A | 201 | kd | = | 710 | uM | -3.148742 | MOAD | Kd=710.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1 | 239.609 | 2.1026 | 53.27 | 2 | 16 | 0 | 3 | 0.806475 |
4lw1 | 1.631 | 2,013 | 1XS | A | 202 | kd | = | 710 | uM | -3.148742 | MOAD | Kd=710.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1 | 239.609 | 2.1026 | 53.27 | 2 | 16 | 0 | 3 | 0.806475 |
4lwa | 2.06 | 2,013 | Q13 | A | 902 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | O34453 | Nitric oxide synthase oxygenase | Cc1cc(N)nc(COC[C@H]([NH3+])[C@H](C)OCc2cc(C)cc(N)n2)c1 | 346.455 | 0.99024 | 123.92 | 8 | 25 | 3 | 6 | 0.654624 |
4lwb | 2.15 | 2,013 | QJ8 | A | 902 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | O34453 | Nitric oxide synthase oxygenase | Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)C[NH2+]2)c1 | 358.466 | 0.69554 | 112.89 | 7 | 26 | 3 | 6 | 0.671306 |
4lwc | 1.61 | 2,013 | 1XU | A | 201 | kd | = | 1.7 | nM | -8.769551 | BindingDB | Kd=1.7nM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1 | 581.888 | 6.5883 | 83.12 | 7 | 38 | 1 | 6 | 0.218459 |
4lwe | 1.5 | 2,014 | FJ2 | A | 301 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(C)=O)cc1 | 374.78 | 4.0402 | 104.82 | 4 | 26 | 3 | 6 | 0.636153 |
4lwh | 1.7 | 2,014 | FJ5 | A | 301 | ic50 | = | 27 | nM | -7.568636 | BindingDB | IC50=27nM | P07900 | Heat shock protein HSP 90-alpha | CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(C[NH+]3CCOCC3)cc2)c(O)cc1O | 478.569 | 3.3068 | 109.26 | 7 | 35 | 4 | 6 | 0.414938 |
4lwi | 1.7 | 2,014 | FJ6 | A | 301 | ic50 | = | 23 | nM | -7.638272 | BindingDB | IC50=23nM | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2CC2)cc1 | 408.454 | 4.9003 | 104.82 | 6 | 30 | 3 | 6 | 0.535762 |
4lwp | 2.353 | 2,014 | SAH | A | 401 | kd | = | 45 | uM | -4.346787 | MOAD | Kd=45.0uM | Q57U70,Q57U70 | Arginine N-methyltransferase, putative,Arginine N-methyltransferase, putative | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4lwp | 2.353 | 2,014 | SAH | B | 407 | kd | = | 45 | uM | -4.346787 | MOAD | Kd=45.0uM | Q57U70,Q57U70 | Arginine N-methyltransferase, putative,Arginine N-methyltransferase, putative | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4lwt | 1.6 | 2,014 | 20Q | A | 201 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC(=O)N1CCC[C@H]([C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1 | 417.336 | 4.6845 | 49.41 | 3 | 28 | 1 | 2 | 0.788341 |
4lwu | 1.14 | 2,014 | 20U | A | 201 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 584.499 | 4.5942 | 117.9 | 5 | 40 | 4 | 3 | 0.351428 |
4lwv | 2.32 | 2,014 | 20W | A | 201 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P56273,P56273 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F | 620.554 | 4.6643 | 127.13 | 6 | 41 | 4 | 5 | 0.319773 |
4lwv | 2.32 | 2,014 | 20W | B | 201 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P56273 | E3 ubiquitin-protein ligase Mdm2 | COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F | 620.554 | 4.6643 | 127.13 | 6 | 41 | 4 | 5 | 0.319773 |
4lwv | 2.32 | 2,014 | 20W | C | 201 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P56273,P56273 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F | 620.554 | 4.6643 | 127.13 | 6 | 41 | 4 | 5 | 0.319773 |
4lww | 1.641 | 2,013 | LWW | A | 601 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1 | 391.452 | 3.3257 | 91.92 | 5 | 28 | 2 | 4 | 0.545841 |
4lww | 1.641 | 2,013 | LWW | B | 601 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1 | 391.452 | 3.3257 | 91.92 | 5 | 28 | 2 | 4 | 0.545841 |
4lxa | 1.95 | 2,013 | 1YS | A | 501 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | 585.606 | 3.9915 | 89.16 | 7 | 39 | 3 | 4 | 0.338906 |
4lxa | 1.95 | 2,013 | 1YS | B | 502 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P56817 | Beta-secretase 1 | CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | 585.606 | 3.9915 | 89.16 | 7 | 39 | 3 | 4 | 0.338906 |
4lxa | 1.95 | 2,013 | 1YS | C | 501 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P56817 | Beta-secretase 1 | CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | 585.606 | 3.9915 | 89.16 | 7 | 39 | 3 | 4 | 0.338906 |
4lxb | 1.61 | 2,014 | 7R9 | H | 304 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P00734,P00734 | Prothrombin, Thrombin light chain,Prothrombin | C[NH+](C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1 | 649.162 | 1.3421 | 129.56 | 11 | 42 | 3 | 7 | 0.337473 |
4lxd | 1.9 | 2,013 | 1XV | A | 301 | ki | = | 59 | nM | -7.229148 | BindingDB | Ki=59nM | P10415 | Apoptosis regulator Bcl-2 | O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1 | 697.234 | 3.5368 | 144.55 | 10 | 48 | 3 | 9 | 0.214246 |
4lxk | 2.05 | 2,013 | 1YT | A | 501 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | 561.662 | 3.0756 | 98.39 | 9 | 38 | 3 | 5 | 0.323067 |
4lxk | 2.05 | 2,013 | 1YT | B | 502 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | P56817 | Beta-secretase 1 | COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | 561.662 | 3.0756 | 98.39 | 9 | 38 | 3 | 5 | 0.323067 |
4lxk | 2.05 | 2,013 | 1YT | C | 501 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | P56817 | Beta-secretase 1 | COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | 561.662 | 3.0756 | 98.39 | 9 | 38 | 3 | 5 | 0.323067 |
4lxm | 2.3 | 2,013 | 1YU | A | 501 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | 585.606 | 3.9915 | 89.16 | 7 | 39 | 3 | 4 | 0.338906 |
4lxm | 2.3 | 2,013 | 1YU | B | 501 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P56817 | Beta-secretase 1 | CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | 585.606 | 3.9915 | 89.16 | 7 | 39 | 3 | 4 | 0.338906 |
4lxm | 2.3 | 2,013 | 1YU | C | 501 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P56817 | Beta-secretase 1 | CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | 585.606 | 3.9915 | 89.16 | 7 | 39 | 3 | 4 | 0.338906 |
4lxz | 1.85 | 2,013 | SHH | A | 407 | kd | = | 0.182 | uM | -6.739929 | MOAD | Kd=0.182uM | Q92769 | Histone deacetylase 2 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4lxz | 1.85 | 2,013 | SHH | B | 408 | kd | = | 0.182 | uM | -6.739929 | MOAD | Kd=0.182uM | Q92769 | Histone deacetylase 2 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4lxz | 1.85 | 2,013 | SHH | C | 406 | kd | = | 0.182 | uM | -6.739929 | MOAD | Kd=0.182uM | Q92769 | Histone deacetylase 2 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4ly1 | 1.57 | 2,013 | 20Y | A | 407 | kd | = | 0.0552 | uM | -7.258061 | MOAD | Kd=0.0552uM | Q92769 | Histone deacetylase 2 | CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 | 351.431 | 4.208 | 84.22 | 4 | 25 | 3 | 4 | 0.615728 |
4ly1 | 1.57 | 2,013 | 20Y | B | 408 | kd | = | 0.0552 | uM | -7.258061 | MOAD | Kd=0.0552uM | Q92769 | Histone deacetylase 2 | CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 | 351.431 | 4.208 | 84.22 | 4 | 25 | 3 | 4 | 0.615728 |
4ly1 | 1.57 | 2,013 | 20Y | C | 406 | kd | = | 0.0552 | uM | -7.258061 | MOAD | Kd=0.0552uM | Q92769 | Histone deacetylase 2 | CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 | 351.431 | 4.208 | 84.22 | 4 | 25 | 3 | 4 | 0.615728 |
4ly9 | 2.35 | 2,013 | 1YY | A | 714 | kd | = | 0.007 | uM | -8.154902 | MOAD | Kd=0.007uM | Q14397 | Glucokinase regulatory protein | C[C@H]1COCC[N@H+]1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1 | 534.646 | 1.701 | 74.52 | 6 | 35 | 2 | 6 | 0.590525 |
4ly9 | 2.35 | 2,013 | 1YY | B | 716 | kd | = | 0.007 | uM | -8.154902 | MOAD | Kd=0.007uM | Q14397 | Glucokinase regulatory protein | C[C@H]1COCC[N@H+]1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1 | 534.646 | 1.701 | 74.52 | 6 | 35 | 2 | 6 | 0.590525 |
4lyn | 2.0 | 2,013 | 1YG | A | 301 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P24941 | Cyclin-dependent kinase 2 | C[C@H](C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1 | 401.557 | 5.4631 | 68.02 | 6 | 27 | 1 | 6 | 0.5553 |
4lyw | 1.95 | 2,014 | 21Q | A | 1001 | kd | = | 237 | nM | -6.625252 | MOAD | Kd=237.0nM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O | 421.519 | 3.07652 | 119.57 | 8 | 29 | 3 | 5 | 0.446912 |
4lzj | 2.405 | 2,014 | 22H | B | 401 | ki | = | 0.23 | mM | -3.638272 | MOAD | Ki=0.23mM | P44862,P44862,P44862,P44862 | N-acetylmuramic acid 6-phosphate etherase,N-acetylmuramic acid 6-phosphate etherase,N-acetylmuramic acid 6-phosphate etherase,N-acetylmuramic acid 6-phosphate etherase | CC(=O)N[C@@H](CO)[C@@H](O[C@H](C)C(=O)[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 372.243 | -5.4259 | 211.57 | 11 | 24 | 4 | 11 | 0.25116 |
4lzj | 2.405 | 2,014 | 22H | D | 402 | ki | = | 0.23 | mM | -3.638272 | MOAD | Ki=0.23mM | P44862,P44862,P44862,P44862 | N-acetylmuramic acid 6-phosphate etherase,N-acetylmuramic acid 6-phosphate etherase,N-acetylmuramic acid 6-phosphate etherase,N-acetylmuramic acid 6-phosphate etherase | CC(=O)N[C@@H](CO)[C@@H](O[C@H](C)C(=O)[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 372.243 | -5.4259 | 211.57 | 11 | 24 | 4 | 11 | 0.25116 |
4lzr | 1.85 | 2,014 | LOC | A | 201 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | O60885 | Bromodomain-containing protein 4 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 399.443 | 2.8716 | 83.09 | 5 | 29 | 1 | 6 | 0.832522 |
4lzs | 2.2 | 2,014 | L46 | A | 201 | kd | = | 16 | uM | -4.79588 | MOAD | Kd=16.0uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O | 208.261 | 1.44772 | 61.96 | 3 | 15 | 2 | 2 | 0.738346 |
4m0e | 2.0 | 2,013 | 1YL | A | 604 | ki | = | 0.7 | uM | -6.154902 | MOAD | Ki=0.7uM | P22303 | Acetylcholinesterase | Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 | 278.307 | 3.29102 | 43.37 | 0 | 21 | 0 | 3 | 0.69445 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.