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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2za5 | 2.3 | 2,008 | 2FF | C | 2 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | P20231,P20231 | Tryptase beta 2,Tryptase beta 2 | [NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 | 413.497 | 2.9877 | 70.32 | 2 | 31 | 1 | 3 | 0.656899 |
2zas | 2.0 | 2,008 | 1OH | A | 460 | ic50 | = | 13.9 | nM | -7.856985 | MOAD | ic50=13.9nM | P62508 | Estrogen-related receptor gamma | CC(C)(c1ccccc1)c1ccc(O)cc1 | 212.292 | 3.7181 | 20.23 | 2 | 16 | 1 | 1 | 0.804023 |
2zaz | 1.8 | 2,008 | GK1 | A | 362 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12 | 361.426 | 4.92842 | 75.11 | 4 | 26 | 2 | 6 | 0.504246 |
2zb0 | 2.1 | 2,008 | GK3 | A | 361 | ki | = | 0.24 | uM | -6.619789 | MOAD | Ki=0.24uM | Q16539 | Mitogen-activated protein kinase 14 | Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1 | 394.434 | 5.14442 | 91.81 | 4 | 30 | 1 | 5 | 0.517049 |
2zb1 | 2.5 | 2,008 | GK4 | A | 361 | ki | = | 0.48 | uM | -6.318759 | MOAD | Ki=0.48uM | Q16539 | Mitogen-activated protein kinase 14 | Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1 | 347.418 | 4.16024 | 68.02 | 5 | 26 | 1 | 4 | 0.752336 |
2zb2 | 2.45 | 2,008 | A46 | A | 850 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(Nc1ccc([C@@H](O)CO)cc1)c1cc2cc(Cl)ccc2[nH]1 | 330.771 | 3.0993 | 85.35 | 4 | 23 | 4 | 3 | 0.592718 |
2zb2 | 2.45 | 2,008 | A46 | B | 850 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(Nc1ccc([C@@H](O)CO)cc1)c1cc2cc(Cl)ccc2[nH]1 | 330.771 | 3.0993 | 85.35 | 4 | 23 | 4 | 3 | 0.592718 |
2zc9 | 1.58 | 2,008 | 22U | H | 1501 | ki | = | 180 | nM | -6.744727 | MOAD | Ki=180.0nM | P00734,P00734 | Thrombin Heavy Chain,Thrombin Light Chain | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 | 386.903 | 1.8004 | 77.05 | 6 | 27 | 2 | 2 | 0.793713 |
2zcq | 2.38 | 2,008 | B65 | A | 451 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | A9JQL9 | Dehydrosqualene synthase | O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-] | 383.338 | 1.5866 | 129.62 | 8 | 25 | 0 | 7 | 0.499624 |
2zdz | 2.0 | 2,008 | 310 | A | 1 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | P56817 | Beta-secretase 1 | CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1 | 487.967 | 3.6604 | 111.94 | 7 | 35 | 3 | 4 | 0.209632 |
2ze1 | 2.2 | 2,008 | 411 | A | 1 | ic50 | = | 0.6 | uM | -6.221849 | MOAD | ic50=0.6uM | P56817 | Beta-secretase 1 | NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1 | 517.407 | 3.0269 | 114.74 | 6 | 34 | 4 | 3 | 0.232923 |
2ze3 | 1.65 | 2,008 | AKG | A | 276 | ki | = | 0.9 | mM | -3.045757 | MOAD | Ki=0.9mM | null | null | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
2zff | 1.47 | 2,008 | 53U | H | 2001 | ki | = | 4,600 | nM | -5.337242 | BindingDB | Ki=4600nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 | 352.458 | 1.147 | 77.05 | 6 | 26 | 2 | 2 | 0.818039 |
2zfp | 2.25 | 2,008 | 19U | H | 801 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 | 324.832 | 0.9677 | 77.05 | 5 | 22 | 2 | 2 | 0.846295 |
2zg0 | 1.75 | 2,009 | 50U | H | 701 | ki | = | 1,170 | nM | -5.931814 | BindingDB | Ki=1170nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCCC2)cc1 | 385.532 | 1.1187 | 101.02 | 7 | 28 | 3 | 2 | 0.484152 |
2zgb | 1.6 | 2,008 | 21U | H | 1801 | ki | = | 0.54 | uM | -6.267606 | MOAD | Ki=0.54uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC(C)C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 | 352.886 | 1.6038 | 77.05 | 6 | 24 | 2 | 2 | 0.815449 |
2zgx | 1.8 | 2,008 | 29U | H | 1601 | ki | = | 180 | nM | -6.744727 | MOAD | Ki=180.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin Light Chain | CC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 333.436 | -2.2213 | 128.66 | 6 | 24 | 4 | 2 | 0.347492 |
2zhq | 1.96 | 2,009 | 27U | H | 501 | ki | = | 0.75 | uM | -6.124939 | MOAD | Ki=0.75uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1 | 379.484 | 0.391 | 101.02 | 7 | 28 | 3 | 2 | 0.479136 |
2zi2 | 1.65 | 2,009 | 24U | H | 801 | ki | = | 5.7 | uM | -5.244125 | MOAD | Ki=5.7uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 317.413 | -0.4417 | 101.02 | 6 | 23 | 3 | 2 | 0.489502 |
2zif | 2.4 | 2,008 | SAM | A | 298 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q5SL84 | Putative modification methylase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2zif | 2.4 | 2,008 | SAM | B | 298 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q5SL84 | Putative modification methylase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2ziq | 1.65 | 2,009 | 26U | H | 701 | ki | = | 1,000 | nM | -6 | BindingDB | Ki=1000nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 345.467 | 0.1944 | 101.02 | 7 | 25 | 3 | 2 | 0.485743 |
2zir | 2.4 | 2,009 | NH7 | B | 903 | ic50 | = | 6.4 | nM | -8.19382 | MOAD | ic50=6.4nM | Q04631,Q02293 | Protein farnesyltransferase subunit alpha,Protein farnesyltransferase subunit beta | Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)NN3CCOCC3)cc(-c3ccccc3)c2o1 | 543.023 | 4.7479 | 92.76 | 6 | 39 | 2 | 7 | 0.321645 |
2ziz | 2.2 | 2,008 | AD3 | A | 500 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
2ziz | 2.2 | 2,008 | AD3 | B | 500 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
2ziz | 2.2 | 2,008 | AD3 | C | 500 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
2ziz | 2.2 | 2,008 | AD3 | D | 500 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
2zj0 | 2.42 | 2,008 | 2FA | A | 500 | ic50 | = | 66 | uM | -4.180456 | MOAD | ic50=66.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 285.235 | -1.8409 | 139.54 | 2 | 20 | 4 | 9 | 0.471834 |
2zj0 | 2.42 | 2,008 | 2FA | B | 500 | ic50 | = | 66 | uM | -4.180456 | MOAD | ic50=66.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 285.235 | -1.8409 | 139.54 | 2 | 20 | 4 | 9 | 0.471834 |
2zj0 | 2.42 | 2,008 | 2FA | C | 500 | ic50 | = | 66 | uM | -4.180456 | MOAD | ic50=66.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 285.235 | -1.8409 | 139.54 | 2 | 20 | 4 | 9 | 0.471834 |
2zj0 | 2.42 | 2,008 | 2FA | D | 500 | ic50 | = | 66 | uM | -4.180456 | MOAD | ic50=66.0uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 285.235 | -1.8409 | 139.54 | 2 | 20 | 4 | 9 | 0.471834 |
2zj1 | 2.01 | 2,008 | ARJ | C | 500 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)C(=O)[C@H]1O | 263.257 | -1.1082 | 127.15 | 2 | 19 | 3 | 8 | 0.626568 |
2zj1 | 2.01 | 2,008 | ARJ | B | 500 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)C(=O)[C@H]1O | 263.257 | -1.1082 | 127.15 | 2 | 19 | 3 | 8 | 0.626568 |
2zj1 | 2.01 | 2,008 | ARJ | D | 500 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)C(=O)[C@H]1O | 263.257 | -1.1082 | 127.15 | 2 | 19 | 3 | 8 | 0.626568 |
2zj1 | 2.01 | 2,008 | ARJ | A | 500 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P9WGV3,P9WGV3 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)C(=O)[C@H]1O | 263.257 | -1.1082 | 127.15 | 2 | 19 | 3 | 8 | 0.626568 |
2zjf | 2.4 | 2,008 | BSU | A | 360 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P95276 | Probable epoxide hydrolase ephB | O=C(Nc1ccccc1)Nc1ccccc1 | 212.252 | 3.3306 | 41.13 | 2 | 16 | 2 | 1 | 0.787195 |
2zju | 2.58 | 2,008 | IM4 | A | 301 | ki | = | 970 | nM | -6.013228 | BindingDB | Ki=970nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | 255.665 | 0.6879 | 83.66 | 3 | 17 | 1 | 3 | 0.487998 |
2zju | 2.58 | 2,008 | IM4 | C | 301 | ki | = | 970 | nM | -6.013228 | BindingDB | Ki=970nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | 255.665 | 0.6879 | 83.66 | 3 | 17 | 1 | 3 | 0.487998 |
2zju | 2.58 | 2,008 | IM4 | D | 302 | ki | = | 970 | nM | -6.013228 | BindingDB | Ki=970nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | 255.665 | 0.6879 | 83.66 | 3 | 17 | 1 | 3 | 0.487998 |
2zju | 2.58 | 2,008 | IM4 | D | 301 | ki | = | 970 | nM | -6.013228 | BindingDB | Ki=970nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | 255.665 | 0.6879 | 83.66 | 3 | 17 | 1 | 3 | 0.487998 |
2zju | 2.58 | 2,008 | IM4 | E | 301 | ki | = | 970 | nM | -6.013228 | BindingDB | Ki=970nM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | 255.665 | 0.6879 | 83.66 | 3 | 17 | 1 | 3 | 0.487998 |
2zjw | 2.4 | 2,009 | REF | A | 336 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P68400 | Casein kinase II subunit alpha | O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | 302.194 | 1.3128 | 141.34 | 0 | 22 | 4 | 8 | 0.216285 |
2zkj | 2.0 | 2,008 | ADP | B | 501 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q16654 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 4 | 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 |
2zkj | 2.0 | 2,008 | ADP | A | 501 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q16654 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 4 | 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 |
2zlc | 2.0 | 2,008 | VDX | A | 500 | ki | = | 0.1 | nM | -10 | BindingDB | Ki=0.1nM,EC50=0.2nM | P13053 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
2zm1 | 2.1 | 2,008 | KSF | A | 513 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12 | 320.783 | 4.7933 | 42.22 | 3 | 23 | 1 | 4 | 0.589667 |
2zmd | 2.88 | 2,008 | 537 | A | 900 | ic50 | = | 98 | nM | -7.008774 | BindingDB | IC50=98nM | P33981 | Dual specificity protein kinase TTK | O=C1c2ccccc2-c2n[nH]c3cccc1c23 | 220.231 | 2.7743 | 45.75 | 0 | 17 | 1 | 2 | 0.494951 |
2zmi | 1.7 | 2,008 | TT2 | A | 1 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C[C@@H](O)[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@H]1O | 520.798 | 7.2871 | 60.69 | 6 | 38 | 3 | 3 | 0.322391 |
2zmj | 2.35 | 2,008 | MI4 | A | 1 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C[C@@H](O)C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@H]1O | 534.825 | 7.6772 | 60.69 | 7 | 39 | 3 | 3 | 0.293645 |
2zmm | 2.1 | 2,008 | 35B | A | 307 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | CNC(=O)N(c1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)c1)C1CCCCC1 | 509.378 | 2.1483 | 121.83 | 7 | 31 | 1 | 7 | 0.610705 |
2zn7 | 2.1 | 2,008 | 410 | A | 300 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br | 556.434 | 3.6493 | 109.8 | 8 | 35 | 0 | 7 | 0.419218 |
2znk | 1.8 | 2,009 | 31U | H | 3001 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC(C)C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 361.49 | -1.5852 | 128.66 | 7 | 26 | 4 | 2 | 0.345259 |
2znn | 2.01 | 2,009 | S44 | A | 901 | ec50 | = | 54 | nM | -7.267606 | BindingDB | EC50=54nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CCCOc1ccc(C[C@H](CC)C(=O)[O-])cc1CNC(=O)c1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 | 502.675 | 5.1918 | 78.46 | 11 | 37 | 1 | 4 | 0.458588 |
2znp | 3.0 | 2,009 | K55 | A | 922 | ec50 | = | 0.72 | nM | -9.142668 | BindingDB | EC50=0.72nM | Q03181 | Peroxisome proliferator-activated receptor delta | CCCCOc1ccc(C[C@H](CC)C(=O)[O-])cc1CNC(=O)c1ccc(C(F)(F)F)cc1F | 468.467 | 4.272 | 78.46 | 11 | 33 | 1 | 4 | 0.394695 |
2znp | 3.0 | 2,009 | K55 | B | 923 | ec50 | = | 0.72 | nM | -9.142668 | BindingDB | EC50=0.72nM | Q03181 | Peroxisome proliferator-activated receptor delta | CCCCOc1ccc(C[C@H](CC)C(=O)[O-])cc1CNC(=O)c1ccc(C(F)(F)F)cc1F | 468.467 | 4.272 | 78.46 | 11 | 33 | 1 | 4 | 0.394695 |
2znq | 2.65 | 2,009 | 401 | A | 922 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | Q03181 | Peroxisome proliferator-activated receptor delta | CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] | 426.386 | 3.1017 | 78.46 | 8 | 30 | 1 | 4 | 0.65838 |
2znq | 2.65 | 2,009 | 401 | B | 923 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | Q03181 | Peroxisome proliferator-activated receptor delta | CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] | 426.386 | 3.1017 | 78.46 | 8 | 30 | 1 | 4 | 0.65838 |
2znt | 1.6 | 2,009 | DYH | A | 1 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P39086 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
2znu | 1.8 | 2,009 | NDZ | A | 1 | ki | = | 7.7 | nM | -8.113509 | MOAD | Ki=7.7nM | P39086 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)[O-] | 290.248 | -5.8649 | 166.82 | 4 | 20 | 3 | 8 | 0.459754 |
2zo3 | 1.7 | 2,009 | 33U | H | 2501 | ki | = | 0.1 | nM | -10 | MOAD | Ki=0.1nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)cc1 | 471.605 | 0.2008 | 128.66 | 8 | 35 | 4 | 2 | 0.276692 |
2zof | 2.3 | 2,008 | BES | A | 1080 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q9D1A2,Q9D1A2 | Cytosolic non-specific dipeptidase,Cytosolic non-specific dipeptidase | 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 |
2zof | 2.3 | 2,008 | BES | B | 1081 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q9D1A2,Q9D1A2 | Cytosolic non-specific dipeptidase,Cytosolic non-specific dipeptidase | 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 |
2zoq | 2.39 | 2,009 | 5ID | A | 382 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P27361 | Mitogen-activated protein kinase 3 | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 392.153 | -0.7704 | 126.65 | 2 | 20 | 4 | 8 | 0.494695 |
2zoq | 2.39 | 2,009 | 5ID | B | 382 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P27361 | Mitogen-activated protein kinase 3 | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 392.153 | -0.7704 | 126.65 | 2 | 20 | 4 | 8 | 0.494695 |
2zq2 | 1.4 | 2,009 | 13U | A | 501 | kd | = | 276 | nM | -6.559091 | MOAD | Kd=276.0nM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCCCC2)cc1 | 415.582 | -0.5655 | 117.63 | 7 | 30 | 4 | 2 | 0.352944 |
2zru | 2.0 | 2,009 | FMN | A | 669 | kd | = | 467 | nM | -6.330683 | MOAD | Kd=467.0nM | P61615 | Isopentenyl-diphosphate delta-isomerase | 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 |
2zru | 2.0 | 2,009 | FMN | B | 669 | kd | = | 467 | nM | -6.330683 | MOAD | Kd=467.0nM | P61615 | Isopentenyl-diphosphate delta-isomerase | 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 |
2zru | 2.0 | 2,009 | FMN | C | 669 | kd | = | 467 | nM | -6.330683 | MOAD | Kd=467.0nM | P61615 | Isopentenyl-diphosphate delta-isomerase | 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 |
2zru | 2.0 | 2,009 | FMN | D | 669 | kd | = | 467 | nM | -6.330683 | MOAD | Kd=467.0nM | P61615 | Isopentenyl-diphosphate delta-isomerase | 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 |
2zsd | 2.5 | 2,009 | COA | A | 650 | kd | = | 0.000005 | M | -5.326336 | MOAD | Ka=212000.0M^-1 | P9WPA7 | Pantothenate kinase | CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2zv2 | 2.4 | 2,009 | 609 | A | 501 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=5.0e+2nM | Q96RR4 | Calcium/calmodulin-dependent protein kinase kinase 2 | O=C([O-])c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 | 313.292 | 1.9554 | 74.5 | 1 | 24 | 0 | 5 | 0.473946 |
2zwz | 2.36 | 2,009 | ZWZ | A | 901 | ki | = | 16.3 | nM | -7.787812 | MOAD | Ki=16.3nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]1O | 178.232 | -4.3549 | 104.94 | 1 | 12 | 5 | 3 | 0.280071 |
2zwz | 2.36 | 2,009 | ZWZ | B | 902 | ki | = | 16.3 | nM | -7.787812 | MOAD | Ki=16.3nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]1O | 178.232 | -4.3549 | 104.94 | 1 | 12 | 5 | 3 | 0.280071 |
2zx6 | 2.42 | 2,009 | ZX6 | B | 902 | ki | = | 0.475 | nM | -9.323306 | MOAD | Ki=0.475nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](CNC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O | 334.396 | -1.7566 | 122.19 | 4 | 24 | 6 | 4 | 0.396654 |
2zx6 | 2.42 | 2,009 | ZX6 | A | 901 | ki | = | 0.475 | nM | -9.323306 | MOAD | Ki=0.475nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](CNC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O | 334.396 | -1.7566 | 122.19 | 4 | 24 | 6 | 4 | 0.396654 |
2zx7 | 2.48 | 2,009 | ZX7 | B | 902 | ki | = | 0.427 | nM | -9.369572 | MOAD | Ki=0.427nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](CNC(=O)c2cc3ccccc3[nH]2)[C@@H](O)[C@H](O)[C@@H]1O | 320.369 | -1.6855 | 122.19 | 3 | 23 | 6 | 4 | 0.404098 |
2zx7 | 2.48 | 2,009 | ZX7 | A | 901 | ki | = | 0.427 | nM | -9.369572 | MOAD | Ki=0.427nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](CNC(=O)c2cc3ccccc3[nH]2)[C@@H](O)[C@H](O)[C@@H]1O | 320.369 | -1.6855 | 122.19 | 3 | 23 | 6 | 4 | 0.404098 |
2zx8 | 2.33 | 2,009 | ZX8 | A | 901 | ki | = | 0.441 | nM | -9.355561 | MOAD | Ki=0.441nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O | 321.353 | -1.4206 | 119.54 | 3 | 23 | 5 | 5 | 0.475222 |
2zx8 | 2.33 | 2,009 | ZX8 | B | 902 | ki | = | 0.441 | nM | -9.355561 | MOAD | Ki=0.441nM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | C[C@@H]1[NH2+][C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O | 321.353 | -1.4206 | 119.54 | 3 | 23 | 5 | 5 | 0.475222 |
2zxd | 2.15 | 2,009 | ZXD | A | 901 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | CC(C)[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 176.236 | -2.3293 | 77.3 | 1 | 12 | 4 | 3 | 0.361801 |
2zxd | 2.15 | 2,009 | ZXD | B | 902 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | Q9WYE2,Q9WYE2 | Alpha-L-fucosidase, putative,Alpha-L-fucosidase, putative | CC(C)[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 176.236 | -2.3293 | 77.3 | 1 | 12 | 4 | 3 | 0.361801 |
2zxg | 1.55 | 2,009 | S23 | A | 901 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | P04825 | Aminopeptidase N | C[C@H]([NH3+])[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 417.422 | -0.451 | 137 | 10 | 29 | 2 | 5 | 0.504586 |
2zyb | 2.55 | 2,009 | KSL | A | 511 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1cccc(C)c1Nc1ncc(-c2ccccc2)n2cncc12 | 314.392 | 4.75674 | 42.22 | 3 | 24 | 1 | 4 | 0.592777 |
2zz1 | 1.57 | 2,009 | 6CN | A | 303 | ki | = | 29,000 | nM | -4.537602 | BindingDB | Ki=29000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
2zz1 | 1.57 | 2,009 | 6CN | B | 304 | ki | = | 29,000 | nM | -4.537602 | BindingDB | Ki=29000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
2zz2 | 1.53 | 2,009 | 6CN | A | 301 | ki | = | 29,000 | nM | -4.537602 | BindingDB | Ki=29000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
2zz2 | 1.53 | 2,009 | 6CN | B | 302 | ki | = | 29,000 | nM | -4.537602 | BindingDB | Ki=29000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
2zz5 | 1.56 | 2,009 | 6CN | B | 302 | ki | = | 29,000 | nM | -4.537602 | BindingDB | Ki=29000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
2zz5 | 1.56 | 2,009 | 6CN | A | 301 | ki | = | 29,000 | nM | -4.537602 | BindingDB | Ki=29000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
2zzu | 2.5 | 2,009 | 359 | H | 1 | ic50 | = | 39 | nM | -7.408935 | MOAD | ic50=39.0nM | P08709,P08709 | Factor VII heavy chain,Factor VII light chain | CCS(=O)(=O)N[C@H](Cc1c[nH]c2ccc(OCc3cccc(C(=O)[O-])c3)cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 705.794 | -1.5081 | 264.22 | 18 | 50 | 7 | 8 | 0.046812 |
3a0i | 2.2 | 2,009 | AJI | X | 501 | ec50 | = | 250 | nM | -6.60206 | BindingDB | EC50=250nM | P35557 | Glucokinase | Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1 | 458.569 | 4.66882 | 85.59 | 6 | 30 | 1 | 9 | 0.449352 |
3a1c | 1.85 | 2,009 | ACP | B | 997 | kd | ~ | 0.1 | mM | -4 | MOAD | Kd~0.1mM | O29777,O29777 | Probable copper-exporting P-type ATPase A,Probable copper-exporting P-type ATPase A | 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 |
3a1c | 1.85 | 2,009 | ACP | A | 997 | kd | ~ | 0.1 | mM | -4 | MOAD | Kd~0.1mM | O29777 | Probable copper-exporting P-type ATPase A | 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 |
3a1e | 1.95 | 2,009 | ACP | A | 997 | kd | ~ | 2.2 | mM | -2.657577 | MOAD | Kd~2.2mM | O29777 | Probable copper-exporting P-type ATPase A | 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 |
3a1e | 1.95 | 2,009 | ACP | B | 997 | kd | ~ | 2.2 | mM | -2.657577 | MOAD | Kd~2.2mM | O29777,O29777 | Probable copper-exporting P-type ATPase A,Probable copper-exporting P-type ATPase A | 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 |
3a1s | 1.5 | 2,009 | GDP | A | 1 | kd | = | 14.8 | uM | -4.829738 | MOAD | Kd=14.8uM | Q9WXQ8,Q9WXQ8 | Iron(II) transport protein B,Iron(II) transport protein B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
3a1s | 1.5 | 2,009 | GDP | B | 2 | kd | = | 14.8 | uM | -4.829738 | MOAD | Kd=14.8uM | Q9WXQ8,Q9WXQ8 | Iron(II) transport protein B,Iron(II) transport protein B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
3a1t | 1.8 | 2,009 | GDP | A | 1 | kd | = | 14.8 | uM | -4.829738 | MOAD | Kd=14.8uM | Q9WXQ8 | Iron(II) transport protein B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
3a20 | 1.6 | 2,009 | FMN | A | 123 | kd | = | 1.12 | nM | -8.950782 | MOAD | Kd=1.12nM | Q46604,Q46604 | FMN-binding protein,FMN-binding protein | 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 |
3a20 | 1.6 | 2,009 | FMN | B | 123 | kd | = | 1.12 | nM | -8.950782 | MOAD | Kd=1.12nM | Q46604,Q46604 | FMN-binding protein,FMN-binding protein | 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 |
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