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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3dyo | 1.8 | 2,008 | IPT | B | 2004 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | 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 |
3dyo | 1.8 | 2,008 | IPT | A | 2001 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | 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 |
3dyo | 1.8 | 2,008 | IPT | A | 2002 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | 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 |
3dyo | 1.8 | 2,008 | IPT | A | 2003 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | 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 |
3dyo | 1.8 | 2,008 | IPT | B | 2003 | ki | = | 5 | mM | -2.30103 | MOAD | Ki=5.0mM | 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 |
3dzt | 1.8 | 2,009 | EAH | A | 305 | kd | = | 60.2 | nM | -7.220404 | MOAD | Kd=60.2nM | P18153 | D7 protein | CCCCC/C=C\C/C=C\C=C\C=CC[C@@H](O)CCCC(=O)[O-] | 319.465 | 3.8528 | 60.36 | 14 | 23 | 1 | 3 | 0.300397 |
3dzu | 3.2 | 2,008 | 9CR | A | 7223 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C\C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
3dzy | 3.1 | 2,008 | 9CR | A | 463 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
3dzy | 3.1 | 2,008 | BRL | D | 478 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
3e00 | 3.1 | 2,008 | 9CR | A | 7223 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
3e01 | 2.95 | 2,008 | PZ2 | A | 562 | ec50 | = | 17 | nM | -7.769551 | BindingDB | EC50=17nM | P04585,P04585 | Gag-Pol polyprotein,Gag-Pol polyprotein | Cc1cc(C#N)cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)c1 | 420.27 | 4.6786 | 87.48 | 4 | 27 | 1 | 5 | 0.518186 |
3e0b | 2.25 | 2,008 | N22 | A | 208 | ic50 | = | 0.89 | uM | -6.05061 | MOAD | ic50=0.89uM | Q81R22 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3e0b | 2.25 | 2,008 | N22 | B | 208 | ic50 | = | 0.89 | uM | -6.05061 | MOAD | ic50=0.89uM | Q81R22 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3e22 | 3.8 | 2,008 | LOC | D | 700 | ki | = | 780 | nM | -6.107905 | BindingDB | IC50=800nM,Ki=780nM | Q3ZCJ7,Q6B856 | Tubulin alpha-1C chain,Tubulin beta-2B chain | 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 |
3e22 | 3.8 | 2,008 | LOC | B | 700 | ki | = | 780 | nM | -6.107905 | BindingDB | IC50=800nM,Ki=780nM | Q3ZCJ7,Q6B856 | Tubulin alpha-1C chain,Tubulin beta-2B chain | 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 |
3e2m | 2.0 | 2,008 | E2M | B | 1 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | O=C(/C=C/c1ccc(Sc2ccccc2OC[C@H]2CC[C@@H](C(=O)[O-])CC2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1 | 616.6 | 5.6825 | 78.9 | 8 | 42 | 0 | 6 | 0.280633 |
3e2m | 2.0 | 2,008 | E2M | A | 1 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | O=C(/C=C/c1ccc(Sc2ccccc2OC[C@H]2CC[C@@H](C(=O)[O-])CC2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1 | 616.6 | 5.6825 | 78.9 | 8 | 42 | 0 | 6 | 0.280633 |
3e2r | 1.85 | 2,009 | TFB | A | 2002 | ki | = | 1.5 | mM | -2.823909 | MOAD | Ki=1.5mM | P09546 | Proline dehydrogenase | O=C([O-])[C@@H]1CCCO1 | 115.108 | -1.0847 | 49.36 | 1 | 8 | 0 | 3 | 0.436241 |
3e37 | 1.8 | 2,009 | ED5 | B | 1 | ic50 | = | 4,050 | nM | -5.392545 | MOAD | ic50=4050.0nM | P49354,P49356 | Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha,Protein farnesyltransferase subunit beta | Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1 | 606.793 | 4.9448 | 111.77 | 10 | 43 | 0 | 8 | 0.32125 |
3e3u | 1.56 | 2,009 | NVC | A | 201 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P9WIJ3 | Peptide deformylase | CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 | 359.426 | 3.1453 | 86.88 | 8 | 26 | 1 | 5 | 0.444395 |
3e3u | 1.56 | 2,009 | NVC | A | 202 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P9WIJ3 | Peptide deformylase | CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 | 359.426 | 3.1453 | 86.88 | 8 | 26 | 1 | 5 | 0.444395 |
3e3u | 1.56 | 2,009 | NVC | A | 203 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P9WIJ3 | Peptide deformylase | CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 | 359.426 | 3.1453 | 86.88 | 8 | 26 | 1 | 5 | 0.444395 |
3e51 | 1.9 | 2,009 | N35 | A | 579 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | P26663 | RNA-directed RNA polymerase | CC(C)CCn1nc(N2CCCC2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O | 524.625 | 1.3369 | 163.06 | 7 | 35 | 3 | 10 | 0.488433 |
3e51 | 1.9 | 2,009 | N35 | B | 579 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | P26663 | RNA-directed RNA polymerase | CC(C)CCn1nc(N2CCCC2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O | 524.625 | 1.3369 | 163.06 | 7 | 35 | 3 | 10 | 0.488433 |
3e5a | 2.3 | 2,008 | VX6 | A | 500 | ki | = | 5.9 | nM | -8.229148 | MOAD | Ki=5.9nM | O14965 | Serine/threonine-protein kinase 6 | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 465.607 | 2.08612 | 103.27 | 7 | 33 | 4 | 7 | 0.396314 |
3e62 | 1.922 | 2,008 | 5B1 | A | 1 | ic50 | = | 40.9 | uM | -4.388277 | MOAD | ic50=40.9uM | O60674 | Tyrosine-protein kinase JAK2 | Nc1n[nH]c2ccc(Br)cc12 | 212.05 | 1.9076 | 54.7 | 0 | 11 | 2 | 2 | 0.700157 |
3e63 | 1.9 | 2,008 | 5B2 | A | 1 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | O60674 | Tyrosine-protein kinase JAK2 | Nc1n[nH]c2ccc(-c3ccccc3)cc12 | 209.252 | 2.8121 | 54.7 | 1 | 16 | 2 | 2 | 0.647095 |
3e64 | 1.8 | 2,008 | 5B3 | A | 1 | ic50 | = | 0.078 | uM | -7.107905 | MOAD | ic50=0.078uM | O60674 | Tyrosine-protein kinase JAK2 | CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1 | 344.44 | 2.8889 | 100.87 | 3 | 24 | 3 | 4 | 0.679793 |
3e65 | 2.05 | 2,008 | XXZ | A | 906 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P29477 | Nitric oxide synthase, inducible | NC1=[NH+]C2(CCN(C(=O)c3ccc(C[NH3+])cc3)CC2)Nc2cccc(F)c21 | 369.444 | -0.5885 | 99.97 | 2 | 27 | 4 | 3 | 0.569406 |
3e65 | 2.05 | 2,008 | XXZ | B | 907 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P29477 | Nitric oxide synthase, inducible | NC1=[NH+]C2(CCN(C(=O)c3ccc(C[NH3+])cc3)CC2)Nc2cccc(F)c21 | 369.444 | -0.5885 | 99.97 | 2 | 27 | 4 | 3 | 0.569406 |
3e68 | 2.2 | 2,008 | AT6 | B | 1905 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P29477 | Nitric oxide synthase, inducible | Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1 | 280.331 | 1.8164 | 91.8 | 4 | 21 | 2 | 4 | 0.893114 |
3e68 | 2.2 | 2,008 | AT6 | A | 905 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P29477 | Nitric oxide synthase, inducible | Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1 | 280.331 | 1.8164 | 91.8 | 4 | 21 | 2 | 4 | 0.893114 |
3e6l | 2.3 | 2,008 | A11 | B | 1906 | ic50 | = | 0.72 | uM | -6.142668 | MOAD | ic50=0.72uM | P29477 | Nitric oxide synthase, inducible | CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1 | 283.759 | 2.7678 | 54.46 | 3 | 19 | 1 | 4 | 0.926676 |
3e6l | 2.3 | 2,008 | A11 | A | 906 | ic50 | = | 0.72 | uM | -6.142668 | MOAD | ic50=0.72uM | P29477 | Nitric oxide synthase, inducible | CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1 | 283.759 | 2.7678 | 54.46 | 3 | 19 | 1 | 4 | 0.926676 |
3e6n | 2.4 | 2,008 | AS3 | A | 903 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P29477 | Nitric oxide synthase, inducible | CCCc1cc(C)cc(N)n1 | 150.225 | 1.92472 | 38.91 | 2 | 11 | 1 | 2 | 0.699178 |
3e6n | 2.4 | 2,008 | AS3 | B | 903 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P29477 | Nitric oxide synthase, inducible | CCCc1cc(C)cc(N)n1 | 150.225 | 1.92472 | 38.91 | 2 | 11 | 1 | 2 | 0.699178 |
3e6t | 2.5 | 2,008 | 1A2 | A | 905 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | P29477 | Nitric oxide synthase, inducible | CCN1c2c(F)ccc(F)c2C(N)=[NH+]C12CCN(C(=O)C1=C[NH+]=C(C#N)CC1)CC2 | 414.46 | -1.36782 | 101.3 | 2 | 30 | 3 | 4 | 0.556058 |
3e6t | 2.5 | 2,008 | 1A2 | B | 905 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | P29477 | Nitric oxide synthase, inducible | CCN1c2c(F)ccc(F)c2C(N)=[NH+]C12CCN(C(=O)C1=C[NH+]=C(C#N)CC1)CC2 | 414.46 | -1.36782 | 101.3 | 2 | 30 | 3 | 4 | 0.556058 |
3e6y | 2.5 | 2,009 | CW1 | A | 261 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | P93343,Q40409 | 14-3-3-like protein C,H+-ATPase phosphopeptide QSYpTV | COC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@]3(C)CCOC=O | 652.778 | 2.3708 | 151.6 | 11 | 46 | 3 | 12 | 0.170789 |
3e6y | 2.5 | 2,009 | CW1 | B | 261 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | P93343,Q40409 | 14-3-3-like protein C,H+-ATPase phosphopeptide QSYpTV | COC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@]3(C)CCOC=O | 652.778 | 2.3708 | 151.6 | 11 | 46 | 3 | 12 | 0.170789 |
3e7b | 1.7 | 2,008 | E7B | A | 500 | ic50 | = | 0.16 | nM | -9.79588 | MOAD | ic50=0.16nM | P62136 | Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)[O-])=C(\C)C(=O)[O-])C(C)C | 782.965 | 2.2017 | 229.08 | 22 | 55 | 3 | 14 | 0.105716 |
3e7b | 1.7 | 2,008 | E7B | B | 500 | ic50 | = | 0.16 | nM | -9.79588 | MOAD | ic50=0.16nM | P62136 | Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)[O-])=C(\C)C(=O)[O-])C(C)C | 782.965 | 2.2017 | 229.08 | 22 | 55 | 3 | 14 | 0.105716 |
3e7c | 2.15 | 2,008 | 866 | A | 1 | ic50 | = | 3.16 | nM | -8.500313 | BindingDB | EC50=2nM,IC50=3.16nM | P04150 | Glucocorticoid receptor | CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl | 562.351 | 4.0859 | 113.48 | 8 | 37 | 3 | 6 | 0.358421 |
3e7c | 2.15 | 2,008 | 866 | B | 2 | ic50 | = | 3.16 | nM | -8.500313 | BindingDB | EC50=2nM,IC50=3.16nM | P04150 | Glucocorticoid receptor | CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl | 562.351 | 4.0859 | 113.48 | 8 | 37 | 3 | 6 | 0.358421 |
3e7f | 2.2 | 2,009 | 6PG | A | 843 | kd | = | 10,000 | nM | -5 | BindingDB | Kd=10000nM | Q9GRG6 | 6-phosphogluconolactonase | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 273.11 | -5.9748 | 193.47 | 7 | 17 | 4 | 10 | 0.324035 |
3e7f | 2.2 | 2,009 | 6PG | B | 843 | kd | = | 10,000 | nM | -5 | BindingDB | Kd=10000nM | Q9GRG6 | 6-phosphogluconolactonase | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 273.11 | -5.9748 | 193.47 | 7 | 17 | 4 | 10 | 0.324035 |
3e7g | 2.2 | 2,008 | AT2 | A | 906 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | P35228 | Nitric oxide synthase, inducible | CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1 | 263.341 | 2.42282 | 54.46 | 3 | 19 | 1 | 4 | 0.909622 |
3e7g | 2.2 | 2,008 | AT2 | B | 1906 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | P35228 | Nitric oxide synthase, inducible | CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1 | 263.341 | 2.42282 | 54.46 | 3 | 19 | 1 | 4 | 0.909622 |
3e7g | 2.2 | 2,008 | AT2 | C | 2906 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | P35228 | Nitric oxide synthase, inducible | CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1 | 263.341 | 2.42282 | 54.46 | 3 | 19 | 1 | 4 | 0.909622 |
3e7g | 2.2 | 2,008 | AT2 | D | 3906 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | P35228 | Nitric oxide synthase, inducible | CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1 | 263.341 | 2.42282 | 54.46 | 3 | 19 | 1 | 4 | 0.909622 |
3e7o | 2.14 | 2,008 | 35F | B | 2 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | P45984 | Mitogen-activated protein kinase 9 | O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1)c1ccco1 | 370.372 | 3.8603 | 112.49 | 4 | 28 | 3 | 5 | 0.444571 |
3e7o | 2.14 | 2,008 | 35F | A | 1 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | P45984 | Mitogen-activated protein kinase 9 | O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1)c1ccco1 | 370.372 | 3.8603 | 112.49 | 4 | 28 | 3 | 5 | 0.444571 |
3e85 | 1.95 | 2,009 | BSU | A | 161 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q9LLQ2 | PR10.2B | O=C(Nc1ccccc1)Nc1ccccc1 | 212.252 | 3.3306 | 41.13 | 2 | 16 | 2 | 1 | 0.787195 |
3e85 | 1.95 | 2,009 | BSU | A | 159 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q9LLQ2 | PR10.2B | O=C(Nc1ccccc1)Nc1ccccc1 | 212.252 | 3.3306 | 41.13 | 2 | 16 | 2 | 1 | 0.787195 |
3e85 | 1.95 | 2,009 | BSU | A | 158 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q9LLQ2 | PR10.2B | O=C(Nc1ccccc1)Nc1ccccc1 | 212.252 | 3.3306 | 41.13 | 2 | 16 | 2 | 1 | 0.787195 |
3e85 | 1.95 | 2,009 | BSU | A | 160 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q9LLQ2 | PR10.2B | O=C(Nc1ccccc1)Nc1ccccc1 | 212.252 | 3.3306 | 41.13 | 2 | 16 | 2 | 1 | 0.787195 |
3e88 | 2.5 | 2,008 | G96 | A | 1 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P31751,P49841 | RAC-beta serine/threonine-protein kinase,Glycogen synthase kinase-3 beta peptide | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H]([NH3+])Cc3ccccc3)cc21 | 462.534 | 1.4378 | 152.75 | 7 | 34 | 3 | 9 | 0.34881 |
3e88 | 2.5 | 2,008 | G96 | B | 1 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P31751,P49841 | RAC-beta serine/threonine-protein kinase,Glycogen synthase kinase-3 beta peptide | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H]([NH3+])Cc3ccccc3)cc21 | 462.534 | 1.4378 | 152.75 | 7 | 34 | 3 | 9 | 0.34881 |
3e8n | 2.5 | 2,009 | VRA | A | 1001 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1 | 572.343 | 3.4783 | 107.89 | 9 | 31 | 4 | 6 | 0.343231 |
3e8r | 1.9 | 2,008 | 615 | A | 486 | ki | = | 0.18 | nM | -9.744727 | BindingDB | Ki=0.180000nM | P78536 | ADAM 17 | NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO | 467.525 | 4.0203 | 114.54 | 8 | 35 | 3 | 5 | 0.267484 |
3e8r | 1.9 | 2,008 | 615 | B | 486 | ki | = | 0.18 | nM | -9.744727 | BindingDB | Ki=0.180000nM | P78536 | ADAM 17 | NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO | 467.525 | 4.0203 | 114.54 | 8 | 35 | 3 | 5 | 0.267484 |
3e92 | 2.0 | 2,008 | G6A | A | 361 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1 | 347.418 | 4.22106 | 68.02 | 4 | 26 | 1 | 4 | 0.767068 |
3e93 | 2.0 | 2,008 | 19B | A | 361 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1 | 497.619 | 4.33292 | 84.21 | 5 | 37 | 2 | 5 | 0.428785 |
3e9k | 1.7 | 2,008 | 3XH | A | 467 | ki | = | 60 | uM | -4.221849 | MOAD | Ki=60.0uM | Q16719 | Kynureninase | O=C([O-])CNC(=O)c1cccc(O)c1 | 194.166 | -1.1281 | 89.46 | 3 | 14 | 2 | 4 | 0.63684 |
3e9s | 2.5 | 2,008 | TTT | A | 317 | ic50 | = | 600 | nM | -6.221849 | BindingDB | IC50=600nM | P0C6U8 | Non-structural protein 3 | Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12 | 304.393 | 4.22142 | 55.12 | 3 | 23 | 2 | 2 | 0.711735 |
3ea4 | 2.8 | 2,009 | 2SM | A | 695 | ki | = | 8,530 | nM | -5.069051 | BindingDB | Ki=8530nM | P17597 | Acetolactate synthase, chloroplastic | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nccc(C)n1 | 350.356 | 1.08202 | 127.35 | 4 | 24 | 2 | 7 | 0.789788 |
3eah | 2.44 | 2,008 | 327 | B | 1864 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P29474 | Nitric oxide synthase, endothelial | CCC[C@H]1COc2ccsc2C(=[NH2+])N1 | 211.31 | 0.4045 | 46.85 | 2 | 14 | 2 | 2 | 0.74384 |
3eah | 2.44 | 2,008 | 327 | A | 864 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P29474 | Nitric oxide synthase, endothelial | CCC[C@H]1COc2ccsc2C(=[NH2+])N1 | 211.31 | 0.4045 | 46.85 | 2 | 14 | 2 | 2 | 0.74384 |
3eai | 2.2 | 2,008 | 328 | B | 2905 | ic50 | = | 0.074 | uM | -7.130768 | MOAD | ic50=0.074uM | P29477 | Nitric oxide synthase, inducible | COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 | 336.395 | 2.67858 | 78.25 | 4 | 25 | 1 | 5 | 0.928553 |
3eai | 2.2 | 2,008 | 328 | A | 905 | ic50 | = | 0.074 | uM | -7.130768 | MOAD | ic50=0.074uM | P29477 | Nitric oxide synthase, inducible | COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 | 336.395 | 2.67858 | 78.25 | 4 | 25 | 1 | 5 | 0.928553 |
3eax | 1.9 | 2,009 | LZP | A | 322 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1 | 646.696 | 4.4994 | 127.36 | 14 | 48 | 0 | 8 | 0.111394 |
3eb1 | 2.4 | 2,009 | LZQ | A | 322 | ki | = | 16.3 | uM | -4.787812 | MOAD | Ki=16.3uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)CC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 | 386.427 | 2.7852 | 77.51 | 9 | 29 | 0 | 5 | 0.321043 |
3ebd | 2.4 | 2,008 | 329 | A | 903 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P29477 | Nitric oxide synthase, inducible | C[C@H]1C[NH+]=C(N)c2sccc2O1 | 183.256 | -0.6851 | 49.22 | 0 | 12 | 2 | 3 | 0.559413 |
3ebd | 2.4 | 2,008 | 329 | B | 2903 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P29477 | Nitric oxide synthase, inducible | C[C@H]1C[NH+]=C(N)c2sccc2O1 | 183.256 | -0.6851 | 49.22 | 0 | 12 | 2 | 3 | 0.559413 |
3ebf | 2.29 | 2,008 | 332 | A | 903 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P29477 | Nitric oxide synthase, inducible | NC1=[NH+][C@H](COc2ccc3c(c2)C[NH2+]CC3)COc2ccsc21 | 331.441 | -1.0065 | 75.06 | 3 | 23 | 3 | 4 | 0.674905 |
3ebf | 2.29 | 2,008 | 332 | B | 2903 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P29477 | Nitric oxide synthase, inducible | NC1=[NH+][C@H](COc2ccc3c(c2)C[NH2+]CC3)COc2ccsc21 | 331.441 | -1.0065 | 75.06 | 3 | 23 | 3 | 4 | 0.674905 |
3ebh | 1.65 | 2,009 | BES | A | 1085 | ki | = | 478.2 | nM | -6.32039 | MOAD | Ki=478.2nM | O96935 | M1 family aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3ebi | 2.0 | 2,009 | BEY | A | 1085 | ki | = | 79 | nM | -7.102373 | MOAD | Ki=79.0nM | O96935 | M1 family aminopeptidase | [NH3+][C@H](CCc1ccccc1)[P@@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] | 360.37 | 0.4344 | 107.9 | 9 | 25 | 1 | 4 | 0.654435 |
3ebl | 1.9 | 2,008 | GA4 | A | 401 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q6L545 | Gibberellin receptor GID1 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 331.388 | 0.8015 | 86.66 | 1 | 24 | 1 | 5 | 0.567255 |
3ebl | 1.9 | 2,008 | GA4 | B | 401 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q6L545 | Gibberellin receptor GID1 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 331.388 | 0.8015 | 86.66 | 1 | 24 | 1 | 5 | 0.567255 |
3ebl | 1.9 | 2,008 | GA4 | C | 401 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q6L545 | Gibberellin receptor GID1 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 331.388 | 0.8015 | 86.66 | 1 | 24 | 1 | 5 | 0.567255 |
3ebl | 1.9 | 2,008 | GA4 | D | 401 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q6L545 | Gibberellin receptor GID1 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 331.388 | 0.8015 | 86.66 | 1 | 24 | 1 | 5 | 0.567255 |
3ebl | 1.9 | 2,008 | GA4 | E | 401 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q6L545 | Gibberellin receptor GID1 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 331.388 | 0.8015 | 86.66 | 1 | 24 | 1 | 5 | 0.567255 |
3ebl | 1.9 | 2,008 | GA4 | F | 401 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q6L545 | Gibberellin receptor GID1 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 331.388 | 0.8015 | 86.66 | 1 | 24 | 1 | 5 | 0.567255 |
3ebp | 2.0 | 2,009 | CPB | A | 940 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | P00489 | Glycogen phosphorylase, muscle form | C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 402.854 | 1.8875 | 95.34 | 2 | 28 | 4 | 5 | 0.524786 |
3ebs | 2.15 | 2,008 | N4E | D | 1 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P11509 | Cytochrome P450 2A6 | CCOc1ccc(NC(C)=O)cc1 | 179.219 | 2.0437 | 38.33 | 3 | 13 | 1 | 2 | 0.770679 |
3ebs | 2.15 | 2,008 | N4E | B | 1 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P11509 | Cytochrome P450 2A6 | CCOc1ccc(NC(C)=O)cc1 | 179.219 | 2.0437 | 38.33 | 3 | 13 | 1 | 2 | 0.770679 |
3ebs | 2.15 | 2,008 | N4E | A | 1 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P11509 | Cytochrome P450 2A6 | CCOc1ccc(NC(C)=O)cc1 | 179.219 | 2.0437 | 38.33 | 3 | 13 | 1 | 2 | 0.770679 |
3ecn | 2.1 | 2,008 | IBM | A | 3 | ic50 | = | 698 | uM | -3.156145 | MOAD | ic50=698.0uM | O60658 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
3ecn | 2.1 | 2,008 | IBM | B | 3 | ic50 | = | 698 | uM | -3.156145 | MOAD | ic50=698.0uM | O60658 | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
3ed0 | 2.3 | 2,009 | EMO | A | 163 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | Q5G940,Q5G940 | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 270.24 | 1.88722 | 94.83 | 0 | 20 | 3 | 5 | 0.579495 |
3ed0 | 2.3 | 2,009 | EMO | C | 161 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | Q5G940,Q5G940 | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 270.24 | 1.88722 | 94.83 | 0 | 20 | 3 | 5 | 0.579495 |
3edl | NMR | 2,009 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Beta tubulin | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
3edz | 1.9 | 2,008 | 550 | B | 1 | ki | = | 8 | nM | -8.09691 | BindingDB | Ki=8nM | P78536 | ADAM 17 | COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO | 420.465 | 3.34942 | 97.75 | 7 | 31 | 2 | 6 | 0.34562 |
3ee2 | 1.91 | 2,008 | NZO | A | 201 | ic50 | ~ | 65 | uM | -4.187087 | MOAD | ic50~65.0uM | O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1 | 301.327 | 3.0337 | 84.08 | 3 | 21 | 2 | 5 | 0.728228 |
3eeb | 2.1 | 2,008 | IHP | A | 210 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | Q9KS12 | RTX toxin RtxA | O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] | 647.934 | -10.7166 | 434.52 | 12 | 36 | 0 | 24 | 0.177204 |
3eeb | 2.1 | 2,008 | IHP | B | 210 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | Q9KS12 | RTX toxin RtxA | O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] | 647.934 | -10.7166 | 434.52 | 12 | 36 | 0 | 24 | 0.177204 |
3eej | 2.11 | 2,009 | 53R | A | 229 | ic50 | = | 7.3 | nM | -8.136677 | MOAD | ic50=7.3nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
3eej | 2.11 | 2,009 | 53R | B | 229 | ic50 | = | 7.3 | nM | -8.136677 | MOAD | ic50=7.3nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
3eek | 2.03 | 2,009 | 53S | A | 229 | ic50 | = | 0.61 | nM | -9.21467 | MOAD | ic50=0.61nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 372.472 | 4.08864 | 87.05 | 3 | 28 | 2 | 5 | 0.676341 |
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