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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3hm1 | 2.33 | 2,010 | J3Z | A | 2 | ic50 | = | 210 | nM | -6.677781 | BindingDB | EC50=166nM,IC50=210nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 270.372 | 3.8174 | 37.3 | 0 | 20 | 1 | 2 | 0.777884 |
3hm1 | 2.33 | 2,010 | J3Z | B | 1 | ic50 | = | 210 | nM | -6.677781 | BindingDB | EC50=166nM,IC50=210nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 270.372 | 3.8174 | 37.3 | 0 | 20 | 1 | 2 | 0.777884 |
3hmm | 1.7 | 2,009 | 855 | A | 857 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | P36897 | TGF-beta receptor type-1 | Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1 | 313.364 | 4.13882 | 63.59 | 3 | 24 | 1 | 5 | 0.615643 |
3hmo | 2.4 | 2,010 | STU | A | 1 | kd | = | 30.5 | nM | -7.5157 | MOAD | Kd=30.5nM | P33981 | Dual specificity protein kinase TTK | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
3hmp | 2.3 | 2,010 | CX4 | A | 1 | kd | = | 3.24 | uM | -5.489455 | MOAD | Kd=3.24uM | P33981 | Dual specificity protein kinase TTK | Clc1ccc2c(NCC3CC3)ncnc2c1 | 233.702 | 3.1051 | 37.81 | 3 | 16 | 1 | 3 | 0.885399 |
3hmv | 2.23 | 2,010 | HBT | A | 530 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | C[C@H]1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1 | 359.407 | 3.1323 | 115.33 | 4 | 25 | 2 | 5 | 0.644215 |
3hmv | 2.23 | 2,010 | HBT | B | 530 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | C[C@H]1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1 | 359.407 | 3.1323 | 115.33 | 4 | 25 | 2 | 5 | 0.644215 |
3hnb | 1.15 | 2,010 | 768 | M | 1 | ic50 | = | 7,800 | nM | -5.107905 | BindingDB | IC50=7800nM | P00451 | Coagulation factor VIII | N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl | 464.417 | 2.73777 | 67.61 | 8 | 31 | 3 | 5 | 0.480166 |
3hng | 2.7 | 2,009 | 8ST | A | 2001 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P17948 | Vascular endothelial growth factor receptor 1 | O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1 | 337.81 | 4.5994 | 54.02 | 5 | 24 | 2 | 3 | 0.715056 |
3ho0 | 2.6 | 2,009 | DKD | A | 1 | ec50 | = | 400 | nM | -6.39794 | BindingDB | EC50=400nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1 | 345.418 | 3.2118 | 49.36 | 8 | 26 | 0 | 3 | 0.629803 |
3ho2 | 2.0 | 2,010 | N32 | A | 413 | ic50 | = | 113 | nM | -6.946922 | MOAD | ic50=113.0nM | P0AAI5 | 3-oxoacyl-[acyl-carrier-protein] synthase 2 | C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@H]2C[C@@H]1CC3 | 424.473 | 2.6878 | 126.76 | 5 | 31 | 3 | 6 | 0.492684 |
3ho9 | 1.9 | 2,010 | N3A | A | 413 | ic50 | = | 789 | nM | -6.102923 | MOAD | ic50=789.0nM | P0AAI5 | 3-oxoacyl-[acyl-carrier-protein] synthase 2 | C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@@H]2C[C@@H]1C[C@H]3O | 440.472 | 1.6586 | 146.99 | 5 | 32 | 4 | 7 | 0.402053 |
3hod | 2.1 | 2,009 | ZZH | A | 1 | ec50 | = | 572 | nM | -6.242604 | BindingDB | EC50=572nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1 | 331.391 | 3.0174 | 49.36 | 7 | 25 | 0 | 3 | 0.668556 |
3hok | 2.19 | 2,009 | Q80 | B | 301 | ic50 | = | 2.1 | uM | -5.677781 | MOAD | ic50=2.1uM | P09601 | Heme oxygenase 1 | FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1 | 483.943 | 5.4871 | 49.17 | 8 | 32 | 0 | 6 | 0.396603 |
3hp2 | 2.15 | 2,009 | P36 | A | 401 | ic50 | = | 680 | nM | -6.167491 | BindingDB | IC50=680nM | Q16539 | Mitogen-activated protein kinase 14 | O=c1c(Br)c(OCc2ccccc2)ccn1Cc1ccccc1 | 370.246 | 4.2381 | 31.23 | 5 | 23 | 0 | 3 | 0.672912 |
3hp5 | 2.3 | 2,009 | 52P | A | 401 | kd | = | 2.8 | nM | -8.552842 | BindingDB | Kd=2.8nM,IC50=70nM,Ki=0.800000nM | Q16539 | Mitogen-activated protein kinase 14 | O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl | 436.27 | 5.4927 | 47.26 | 3 | 28 | 0 | 5 | 0.426144 |
3hp8 | 2.0 | 2,009 | GLC-FRU | C | 1-2 | kd | = | 7.3 | mM | -2.136677 | MOAD | Kd=7.3mM | null | null | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
3hp8 | 2.0 | 2,009 | GLC-FRU | D | 1-2 | kd | = | 7.3 | mM | -2.136677 | MOAD | Kd=7.3mM | null | null | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
3hp8 | 2.0 | 2,009 | GLC-FRU | E | 1-2 | kd | = | 7.3 | mM | -2.136677 | MOAD | Kd=7.3mM | null | null | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
3hp8 | 2.0 | 2,009 | GLC-FRU | F | 1-2 | kd | = | 7.3 | mM | -2.136677 | MOAD | Kd=7.3mM | null | null | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
3hp9 | 1.6 | 2,010 | CF1 | A | 501 | ki | = | 26 | uM | -4.585027 | MOAD | Ki=26.0uM | P04995 | Exodeoxyribonuclease I | COc1ccc(Nc2cc(C(F)(F)F)ccc2Cl)c(C(=O)[O-])c1 | 344.696 | 3.4745 | 61.39 | 4 | 23 | 1 | 4 | 0.922161 |
3hpi | 2.0 | 2,010 | GLC-FRU | C | 1-2 | kd | = | 6.6 | uM | -5.180456 | MOAD | Kd=6.6uM | P0AEX9 | Maltose-binding periplasmic protein | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
3hpi | 2.0 | 2,010 | GLC-FRU | D | 1-2 | kd | = | 6.6 | uM | -5.180456 | MOAD | Kd=6.6uM | P0AEX9 | Maltose-binding periplasmic protein | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
3hpt | 2.19 | 2,009 | YET | D | 2 | ki | = | 6.5 | nM | -8.187087 | MOAD | Ki=6.5nM | P00742,P00742,P00742,P00742 | Coagulation factor X,Coagulation factor X,Coagulation factor X,Coagulation factor X | Cc1cc2cc(/[NH+]=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 437.524 | 0.4731 | 115.58 | 4 | 32 | 3 | 4 | 0.277277 |
3hpt | 2.19 | 2,009 | YET | B | 1 | ki | = | 6.5 | nM | -8.187087 | MOAD | Ki=6.5nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | Cc1cc2cc(/[NH+]=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 437.524 | 0.4731 | 115.58 | 4 | 32 | 3 | 4 | 0.277277 |
3hq5 | 2.1 | 2,010 | GKK | B | 2 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P06401 | Progesterone receptor | C[N@H+]1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 | 394.848 | 3.52408 | 31.47 | 4 | 27 | 1 | 2 | 0.859895 |
3hq5 | 2.1 | 2,010 | GKK | A | 934 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P06401 | Progesterone receptor | C[N@H+]1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 | 394.848 | 3.52408 | 31.47 | 4 | 27 | 1 | 2 | 0.859895 |
3hqu | 2.3 | 2,009 | UN9 | A | 500 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9,Q16665 | Egl nine homolog 1,Hypoxia-inducible factor 1 alpha | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
3hqw | 1.7 | 2,009 | PF4 | A | 999 | ic50 | = | 35 | nM | -7.455932 | MOAD | ic50=35.0nM | Q9QYJ6 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1 | 362.454 | 5.4894 | 47.14 | 5 | 26 | 1 | 4 | 0.510575 |
3hqy | 2.0 | 2,009 | PF6 | A | 999 | ic50 | = | 11.5 | nM | -7.939302 | MOAD | ic50=11.5nM | Q9QYJ6 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | c1ccc2nc(COc3ccc(-c4n[nH]cc4Cc4ccncc4)cc3)ccc2c1 | 392.462 | 5.1897 | 63.69 | 6 | 30 | 1 | 4 | 0.431897 |
3hqz | 1.7 | 2,009 | PF8 | A | 999 | ic50 | = | 0.42 | nM | -9.376751 | MOAD | ic50=0.42nM | Q9QYJ6 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | c1ccc2nc(COc3ccc(-c4n[nH]cc4-c4ccncc4)cc3)ccc2c1 | 378.435 | 5.2659 | 63.69 | 5 | 29 | 1 | 4 | 0.452684 |
3hr1 | 1.53 | 2,009 | PF9 | A | 999 | ic50 | = | 0.37 | nM | -9.431798 | MOAD | ic50=0.37nM | Q9QYJ6 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1 | 392.462 | 5.2763 | 52.83 | 5 | 30 | 0 | 5 | 0.408495 |
3hrb | 2.2 | 2,009 | I39 | A | 1 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] | 340.329 | 3.38682 | 70.03 | 3 | 25 | 1 | 3 | 0.451307 |
3hrf | 1.9 | 2,009 | P47 | A | 1374 | kd | = | 10.3 | uM | -4.987163 | MOAD | Kd=10.3uM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | O=C([O-])/C=C(/CCc1ccc(Cl)cc1)c1ccccc1 | 285.75 | 3.1061 | 40.13 | 5 | 20 | 0 | 2 | 0.7921 |
3hs4 | 1.1 | 2,009 | AZM | A | 702 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P00918 | Carbonic anhydrase 2 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3hs4 | 1.1 | 2,009 | AZM | A | 701 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P00918 | Carbonic anhydrase 2 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3hs4 | 1.1 | 2,009 | AZM | A | 703 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P00918 | Carbonic anhydrase 2 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3ht6 | 1.59 | 2,009 | JZ0 | A | 167 | kd | = | 0.36 | mM | -3.443697 | MOAD | Kd=0.36mM | P00720 | Lysozyme | Cc1ccccc1O | 108.14 | 1.70062 | 20.23 | 0 | 8 | 1 | 1 | 0.535935 |
3ht7 | 1.7 | 2,009 | JZ1 | A | 167 | kd | = | 0.28 | mM | -3.552842 | MOAD | Kd=0.28mM | P00720 | Lysozyme | CCc1ccccc1O | 122.167 | 1.9546 | 20.23 | 1 | 9 | 1 | 1 | 0.603255 |
3ht8 | 1.6 | 2,009 | JZ2 | A | 167 | kd | = | 0.12 | mM | -3.920819 | MOAD | Kd=0.12mM | P00720 | Lysozyme | Cc1ccc(Cl)cc1O | 142.585 | 2.35402 | 20.23 | 0 | 9 | 1 | 1 | 0.589767 |
3htb | 1.81 | 2,009 | JZ4 | A | 167 | kd | = | 73.9 | uM | -4.131356 | MOAD | Kd=73.9uM | P00720 | Lysozyme | CCCc1ccccc1O | 136.194 | 2.3447 | 20.23 | 2 | 10 | 1 | 1 | 0.661237 |
3hu3 | 2.2 | 2,010 | AGS | B | 800 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P55072 | Transitional endoplasmic reticulum ATPase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
3hu3 | 2.2 | 2,010 | AGS | A | 800 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P55072,P55072 | Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
3hu8 | 1.8 | 2,009 | 261 | A | 167 | kd | = | 0.79 | mM | -3.102373 | MOAD | Kd=0.79mM | P00720 | Lysozyme | CCOc1ccccc1O | 138.166 | 1.7909 | 29.46 | 2 | 10 | 1 | 2 | 0.674684 |
3hua | 1.4 | 2,009 | JZ9 | A | 165 | kd | = | 0.278 | mM | -3.555955 | MOAD | Kd=0.278mM | P00720 | Lysozyme | c1cc2c([nH]1)CCCC2 | 121.183 | 1.8935 | 15.79 | 0 | 9 | 1 | 0 | 0.539203 |
3hub | 2.25 | 2,010 | 469 | A | 361 | kd | = | 8.2 | nM | -8.086186 | MOAD | Kd=8.2nM | Q16539 | Mitogen-activated protein kinase 14 | C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl | 514.021 | 2.5596 | 67.06 | 5 | 36 | 1 | 4 | 0.421065 |
3huc | 1.8 | 2,010 | G97 | A | 362 | kd | = | 1,030 | nM | -5.987163 | MOAD | Kd=1030.0nM | Q16539 | Mitogen-activated protein kinase 14 | C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1 | 356.389 | 3.888 | 95.59 | 5 | 27 | 3 | 5 | 0.471597 |
3huk | 1.29 | 2,009 | J0Z | A | 166 | kd | = | 0.35 | mM | -3.455932 | MOAD | Kd=0.35mM | P00720 | Lysozyme | CC(=O)OCc1ccccc1 | 150.177 | 1.7497 | 26.3 | 2 | 11 | 0 | 2 | 0.600173 |
3huq | 1.45 | 2,009 | J1Z | A | 164 | kd | = | 0.25 | mM | -3.60206 | MOAD | Kd=0.25mM | P00720 | Lysozyme | c1cc2sccc2s1 | 140.232 | 2.9628 | 0 | 0 | 8 | 0 | 2 | 0.527461 |
3hv3 | 2.0 | 2,009 | R49 | A | 361 | ic50 | = | 900 | nM | -6.045757 | MOAD | ic50=900.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1 | 505.626 | 6.99622 | 109.89 | 5 | 38 | 4 | 6 | 0.192349 |
3hv4 | 2.6 | 2,009 | L51 | A | 361 | ic50 | = | 290 | nM | -6.537602 | BindingDB | IC50=290nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc(N)cc34)c2)cc1 | 505.626 | 6.99622 | 109.89 | 5 | 38 | 4 | 6 | 0.192349 |
3hv4 | 2.6 | 2,009 | L51 | B | 361 | ic50 | = | 290 | nM | -6.537602 | BindingDB | IC50=290nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc(N)cc34)c2)cc1 | 505.626 | 6.99622 | 109.89 | 5 | 38 | 4 | 6 | 0.192349 |
3hv5 | 2.25 | 2,009 | R24 | A | 361 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1 | 535.608 | 7.32222 | 127.01 | 6 | 40 | 3 | 7 | 0.154372 |
3hv5 | 2.25 | 2,009 | R24 | B | 361 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1 | 535.608 | 7.32222 | 127.01 | 6 | 40 | 3 | 7 | 0.154372 |
3hv6 | 1.95 | 2,009 | R39 | A | 361 | ic50 | = | 5,500 | nM | -5.259637 | MOAD | ic50=5500.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)cc2)cc1 | 478.617 | 3.41612 | 81.85 | 7 | 35 | 3 | 5 | 0.486142 |
3hv7 | 2.4 | 2,009 | 1AU | A | 361 | kd | ~ | 12 | nM | -7.920819 | MOAD | Kd~12.0nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1 | 399.498 | 5.5492 | 84.97 | 3 | 30 | 3 | 4 | 0.394927 |
3hv8 | 1.445 | 2,009 | C2E | A | 900 | kd | = | 104.2 | nM | -6.982132 | MOAD | Kd=104.2nM | Q9HUK6 | Protein FimX | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
3hvc | 2.1 | 2,009 | GG5 | A | 362 | ic50 | = | 600 | nM | -6.221849 | MOAD | ic50=600.0nM | Q16539 | Mitogen-activated protein kinase 14 | Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1 | 239.253 | 3.2778 | 41.57 | 2 | 18 | 1 | 2 | 0.745211 |
3hvc | 2.1 | 2,009 | GG5 | A | 361 | ic50 | = | 600 | nM | -6.221849 | MOAD | ic50=600.0nM | Q16539 | Mitogen-activated protein kinase 14 | Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1 | 239.253 | 3.2778 | 41.57 | 2 | 18 | 1 | 2 | 0.745211 |
3hvg | 2.26 | 2,009 | EV0 | A | 441 | ic50 | ~ | 2 | mM | -2.69897 | MOAD | ic50~2.0mM | P56817 | Beta-secretase 1 | CCCc1cc(=O)[nH]c(N)n1 | 153.185 | 0.3046 | 71.77 | 2 | 11 | 2 | 3 | 0.641656 |
3hvg | 2.26 | 2,009 | EV0 | B | 441 | ic50 | ~ | 2 | mM | -2.69897 | MOAD | ic50~2.0mM | P56817 | Beta-secretase 1 | CCCc1cc(=O)[nH]c(N)n1 | 153.185 | 0.3046 | 71.77 | 2 | 11 | 2 | 3 | 0.641656 |
3hvg | 2.26 | 2,009 | EV0 | B | 442 | ic50 | ~ | 2 | mM | -2.69897 | MOAD | ic50~2.0mM | P56817 | Beta-secretase 1 | CCCc1cc(=O)[nH]c(N)n1 | 153.185 | 0.3046 | 71.77 | 2 | 11 | 2 | 3 | 0.641656 |
3hvh | 1.3 | 2,009 | 542 | A | 1 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P22734 | Catechol O-methyltransferase | CNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O | 536.52 | 1.6907 | 174.88 | 7 | 39 | 6 | 11 | 0.150608 |
3hvi | 1.2 | 2,009 | 619 | A | 267 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P22734 | Catechol O-methyltransferase | CCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O | 550.547 | 2.0808 | 174.88 | 8 | 40 | 6 | 11 | 0.140744 |
3hvj | 1.79 | 2,009 | 705 | B | 2 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P22734 | Catechol O-methyltransferase | CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O | 564.574 | 2.4709 | 174.88 | 9 | 41 | 6 | 11 | 0.130862 |
3hvj | 1.79 | 2,009 | 705 | A | 1 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P22734 | Catechol O-methyltransferase | CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O | 564.574 | 2.4709 | 174.88 | 9 | 41 | 6 | 11 | 0.130862 |
3hvk | 1.3 | 2,009 | 719 | A | 267 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P22734 | Catechol O-methyltransferase | O=C(NC/C=C/[C@H]1O[C@@H](n2cnc3c(NCCO)ncnc32)[C@H](O)[C@@H]1O)c1cc(-c2ccc(F)cc2)cc(O)c1O | 566.546 | 1.0532 | 195.11 | 9 | 41 | 7 | 12 | 0.113027 |
3hvo | 2.0 | 2,009 | VGI | B | 564 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM,EC50=11000nM | P26661 | Genome polyprotein | O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1 | 411.255 | 3.8071 | 69.64 | 4 | 26 | 2 | 4 | 0.641164 |
3hvo | 2.0 | 2,009 | VGI | A | 564 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM,EC50=11000nM | P26661 | Genome polyprotein | O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1 | 411.255 | 3.8071 | 69.64 | 4 | 26 | 2 | 4 | 0.641164 |
3hw1 | 2.48 | 2,009 | EV2 | B | 393 | ic50 | = | 0.87 | mM | -3.060481 | MOAD | ic50=0.87mM | P56817 | Beta-secretase 1 | Nc1nc2ccccc2nc1N1CCCC1 | 214.272 | 1.8122 | 55.04 | 1 | 16 | 1 | 4 | 0.786235 |
3hw1 | 2.48 | 2,009 | EV2 | A | 393 | ic50 | = | 0.87 | mM | -3.060481 | MOAD | ic50=0.87mM | P56817 | Beta-secretase 1 | Nc1nc2ccccc2nc1N1CCCC1 | 214.272 | 1.8122 | 55.04 | 1 | 16 | 1 | 4 | 0.786235 |
3hw1 | 2.48 | 2,009 | EV2 | C | 393 | ic50 | = | 0.87 | mM | -3.060481 | MOAD | ic50=0.87mM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | Nc1nc2ccccc2nc1N1CCCC1 | 214.272 | 1.8122 | 55.04 | 1 | 16 | 1 | 4 | 0.786235 |
3hww | 1.95 | 2,009 | AKG | A | 557 | kd | = | 75 | nM | -7.124939 | MOAD | Kd=75.0nM | P17109,P17109 | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase,2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
3hww | 1.95 | 2,009 | AKG | D | 557 | kd | = | 75 | nM | -7.124939 | MOAD | Kd=75.0nM | P17109,P17109 | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase,2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
3hx3 | 1.69 | 2,009 | RET | A | 400 | kd | ~ | 10 | nM | -8 | MOAD | Kd~10.0nM | P12271 | Retinaldehyde-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
3hxg | 2.1 | 2,009 | GTA | A | 1 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | null | null | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 784.422 | -5.7366 | 406.89 | 12 | 51 | 7 | 25 | 0.05195 |
3hy7 | 1.69 | 2,009 | 097 | A | 801 | ic50 | = | 106 | nM | -6.974694 | MOAD | ic50=106.0nM | Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C | 331.413 | -0.2081 | 127.76 | 7 | 23 | 5 | 5 | 0.325749 |
3hy7 | 1.69 | 2,009 | 097 | B | 801 | ic50 | = | 106 | nM | -6.974694 | MOAD | ic50=106.0nM | Q9UNA0,Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5,A disintegrin and metalloproteinase with thrombospondin motifs 5 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C | 331.413 | -0.2081 | 127.76 | 7 | 23 | 5 | 5 | 0.325749 |
3hy8 | 2.5 | 2,009 | FMN | A | 390 | kd | = | 672 | nM | -6.172631 | MOAD | Kd=672.0nM | Q9NVS9 | Pyridoxine-5'-phosphate oxidase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
3hy9 | 2.02 | 2,009 | 098 | A | 801 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q9UNA0 | Catalytic Domain of ADAMTS-5 | O=C(NO)[C@@H]([NH2+]CC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 440.52 | 0.1728 | 135.5 | 9 | 32 | 6 | 5 | 0.244144 |
3hy9 | 2.02 | 2,009 | 098 | B | 801 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q9UNA0,Q9UNA0 | Catalytic Domain of ADAMTS-5,Catalytic Domain of ADAMTS-5 | O=C(NO)[C@@H]([NH2+]CC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 440.52 | 0.1728 | 135.5 | 9 | 32 | 6 | 5 | 0.244144 |
3hyf | 1.7 | 2,009 | ON1 | A | 701 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | null | null | O=C([O-])c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O | 314.104 | 0.7366 | 106.11 | 3 | 20 | 2 | 5 | 0.868759 |
3hyg | 1.4 | 2,009 | 099 | A | 801 | ic50 | = | 93 | nM | -7.031517 | MOAD | ic50=93.0nM | Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 370.405 | 1.2209 | 118.89 | 6 | 27 | 5 | 5 | 0.386968 |
3hyg | 1.4 | 2,009 | 099 | B | 801 | ic50 | = | 93 | nM | -7.031517 | MOAD | ic50=93.0nM | Q9UNA0,Q9UNA0 | A disintegrin and metalloproteinase with thrombospondin motifs 5,A disintegrin and metalloproteinase with thrombospondin motifs 5 | O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 370.405 | 1.2209 | 118.89 | 6 | 27 | 5 | 5 | 0.386968 |
3hzf | 2.5 | 2,009 | B72 | A | 1 | kd | = | 0.44 | nM | -9.356547 | BindingDB | Kd=0.44nM,Ki=1.09nM,EC50=45nM | P10827 | Thyroid hormone receptor, alpha isoform 1 variant | Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1 | 327.4 | 2.85194 | 69.59 | 6 | 24 | 1 | 4 | 0.885547 |
3hzl | 1.55 | 2,009 | 6PC | A | 399 | kd | = | 3,000 | uM | -2.522879 | MOAD | Kd=3000.0uM | Q9X9P9 | NikD protein | O=C([O-])c1ccccn1 | 122.103 | -0.5549 | 53.02 | 1 | 9 | 0 | 3 | 0.501576 |
3hzm | 1.8 | 2,010 | KDO | B | 303 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | null | null | O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1 | 237.184 | -4.7112 | 150.51 | 3 | 16 | 5 | 8 | 0.328194 |
3i1y | 2.469 | 2,009 | 33N | A | 999 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P34913 | Epoxide hydrolase 2 | O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1 | 316.404 | 4.0336 | 41.99 | 6 | 24 | 1 | 2 | 0.745693 |
3i25 | 2.1 | 2,010 | MV7 | A | 531 | ki | = | 3.1 | nM | -8.508638 | MOAD | Ki=3.1nM | P56817 | Beta-secretase 1 | COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C | 896.023 | 4.2688 | 201.7 | 23 | 63 | 5 | 10 | 0.067034 |
3i25 | 2.1 | 2,010 | MV7 | B | 531 | ki | = | 3.1 | nM | -8.508638 | MOAD | Ki=3.1nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C | 896.023 | 4.2688 | 201.7 | 23 | 63 | 5 | 10 | 0.067034 |
3i25 | 2.1 | 2,010 | MV7 | C | 531 | ki | = | 3.1 | nM | -8.508638 | MOAD | Ki=3.1nM | P56817 | Beta-secretase 1 | COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C | 896.023 | 4.2688 | 201.7 | 23 | 63 | 5 | 10 | 0.067034 |
3i28 | 1.95 | 2,009 | 34N | A | 999 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P34913 | Epoxide hydrolase 2 | CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1 | 436.508 | 4.05288 | 87.03 | 7 | 31 | 1 | 4 | 0.605273 |
3i3b | 2.2 | 2,010 | 149 | C | 2001 | ki | = | 5.9 | mM | -2.229148 | MOAD | Ki=5.9mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 178.14 | -3.0132 | 107.22 | 1 | 12 | 4 | 6 | 0.318407 |
3i3b | 2.2 | 2,010 | 149 | D | 2001 | ki | = | 5.9 | mM | -2.229148 | MOAD | Ki=5.9mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 178.14 | -3.0132 | 107.22 | 1 | 12 | 4 | 6 | 0.318407 |
3i3b | 2.2 | 2,010 | 149 | A | 2001 | ki | = | 5.9 | mM | -2.229148 | MOAD | Ki=5.9mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 178.14 | -3.0132 | 107.22 | 1 | 12 | 4 | 6 | 0.318407 |
3i3b | 2.2 | 2,010 | 149 | B | 2001 | ki | = | 5.9 | mM | -2.229148 | MOAD | Ki=5.9mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 178.14 | -3.0132 | 107.22 | 1 | 12 | 4 | 6 | 0.318407 |
3i3d | 2.2 | 2,010 | IPT | D | 2002 | ki | = | 10.3 | mM | -1.987163 | MOAD | Ki=10.3mM | P00722 | Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3i3d | 2.2 | 2,010 | IPT | D | 2001 | ki | = | 10.3 | mM | -1.987163 | MOAD | Ki=10.3mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3i3d | 2.2 | 2,010 | IPT | C | 2001 | ki | = | 10.3 | mM | -1.987163 | MOAD | Ki=10.3mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
3i3d | 2.2 | 2,010 | IPT | B | 2001 | ki | = | 10.3 | mM | -1.987163 | MOAD | Ki=10.3mM | P00722,P00722 | Beta-galactosidase,Beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
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