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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1zea | 1.78 | 2,006 | DVA-DSN | A | 1-9 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A2NHM3,Q921A6 | monoclonal anti-cholera toxin IGG1 KAPPA antibody, L chain,monoclonal anti-cholera toxin IGG1 KAPPA antibody, H chain | CC(C)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-] | 988.002 | -9.677 | 464.37 | 28 | 70 | 13 | 17 | 0.037646 |
1zeo | 2.5 | 2,006 | C01 | A | 478 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P37231 | Peroxisome proliferator activated receptor gamma | CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)[O-])c1ccc(C(C)C)cc1 | 424.517 | 4.0299 | 84.5 | 9 | 31 | 0 | 6 | 0.517748 |
1zfk | 1.56 | 2,006 | NR2 | A | 1400 | ki | = | 12 | nM | -7.920819 | BindingDB | Ki=12nM | P00918 | Carbonic anhydrase II | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 369.424 | 1.15282 | 135.43 | 4 | 24 | 3 | 5 | 0.742735 |
1zfk | 1.56 | 2,006 | NR2 | A | 1500 | ki | = | 12 | nM | -7.920819 | BindingDB | Ki=12nM | P00918 | Carbonic anhydrase II | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 369.424 | 1.15282 | 135.43 | 4 | 24 | 3 | 5 | 0.742735 |
1zfq | 1.55 | 2,006 | ZEC | A | 400 | ki | = | 30 | nM | -7.522879 | BindingDB | Ki=30nM,IC50=4nM | P00918 | Carbonic anhydrase II | NS(=O)(=O)c1nc2ccc(O)cc2s1 | 230.27 | 0.6493 | 93.28 | 1 | 14 | 2 | 5 | 0.751726 |
1zfq | 1.55 | 2,006 | ZEC | A | 300 | ki | = | 30 | nM | -7.522879 | BindingDB | Ki=30nM,IC50=4nM | P00918 | Carbonic anhydrase II | NS(=O)(=O)c1nc2ccc(O)cc2s1 | 230.27 | 0.6493 | 93.28 | 1 | 14 | 2 | 5 | 0.751726 |
1zgb | 2.3 | 2,005 | A1E | A | 1001 | ic50 | = | 8.8 | nM | -8.055517 | MOAD | ic50=8.8nM | P04058 | Acetylcholinesterase | O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | 501.739 | 5.9756 | 74.39 | 13 | 37 | 3 | 3 | 0.252444 |
1zgc | 2.1 | 2,005 | A2E | A | 1002 | ic50 | = | 38.8 | nM | -7.411168 | MOAD | ic50=38.8nM | P04058 | Acetylcholinesterase | O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | 501.739 | 5.9756 | 74.39 | 13 | 37 | 3 | 3 | 0.252444 |
1zgc | 2.1 | 2,005 | A2E | B | 1001 | ic50 | = | 38.8 | nM | -7.411168 | MOAD | ic50=38.8nM | P04058 | Acetylcholinesterase | O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | 501.739 | 5.9756 | 74.39 | 13 | 37 | 3 | 3 | 0.252444 |
1zge | 1.65 | 2,006 | SDA | A | 300 | ki | = | 50 | nM | -7.30103 | BindingDB | Ki=50nM | P00918 | Carbonic anhydrase II | Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl | 241.099 | 1.223 | 86.18 | 1 | 13 | 2 | 3 | 0.724511 |
1zgi | 2.2 | 2,005 | 382 | A | 1001 | ki | = | 4.6 | uM | -5.337242 | MOAD | Ki=4.6uM | P00734 | Thrombin | FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@H]1CCCC[NH2+]1 | 440.478 | 2.5574 | 98.27 | 7 | 32 | 2 | 7 | 0.458418 |
1zgv | 2.2 | 2,005 | 501 | A | 1001 | ic50 | ~ | 1 | uM | -6 | MOAD | ic50~1.0uM | P00734 | Thrombin | CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12 | 344.85 | 4.35014 | 67.14 | 6 | 24 | 2 | 6 | 0.65056 |
1zgy | 1.8 | 2,005 | BRL | A | 503 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | 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 |
1zha | 1.74 | 2,005 | PEP | A | 1268 | kd | = | 0.04 | uM | -7.39794 | MOAD | Kd=0.04uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
1zha | 1.74 | 2,005 | PEP | B | 2268 | kd | = | 0.04 | uM | -7.39794 | MOAD | Kd=0.04uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
1zhx | 1.5 | 2,005 | HC3 | A | 1001 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | P35844 | KES1 protein | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 402.663 | 6.5036 | 40.46 | 5 | 29 | 2 | 2 | 0.515009 |
1zhy | 1.6 | 2,005 | CLR | A | 1001 | kd | = | 300 | nM | -6.522879 | MOAD | Kd=300.0nM | P35844 | KES1 protein | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
1zj7 | 1.93 | 2,006 | 0ZT | A | 201 | ki | = | 86 | nM | -7.065502 | MOAD | Ki=86.0nM | P03367 | PROTEASE RETROPEPSIN | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 703.837 | -0.1143 | 216.59 | 19 | 51 | 6 | 8 | 0.098775 |
1zkl | 1.67 | 2,005 | IBM | A | 503 | ic50 | = | 8.1 | uM | -5.091515 | MOAD | ic50=8.1uM | Q13946 | High-affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
1zkn | 2.1 | 2,005 | IBM | D | 501 | ic50 | = | 31,000 | nM | -4.508638 | BindingDB | IC50=31000nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
1zkn | 2.1 | 2,005 | IBM | C | 603 | ic50 | = | 31,000 | nM | -4.508638 | BindingDB | IC50=31000nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
1zkn | 2.1 | 2,005 | IBM | B | 603 | ic50 | = | 31,000 | nM | -4.508638 | BindingDB | IC50=31000nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
1zkn | 2.1 | 2,005 | IBM | A | 603 | ic50 | = | 31,000 | nM | -4.508638 | BindingDB | IC50=31000nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
1zlf | 2.3 | 2,006 | 0ZR | B | 201 | ki | = | 1,000 | nM | -6 | MOAD | Ki=1000.0nM | null | null | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 703.861 | 0.6211 | 219.55 | 19 | 51 | 7 | 7 | 0.094304 |
1zm7 | 2.2 | 2,005 | TTP | C | 302 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q9XZT6 | Deoxynucleoside kinase | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 478.136 | -3.69128 | 255.46 | 8 | 29 | 2 | 15 | 0.341142 |
1zm7 | 2.2 | 2,005 | TTP | B | 301 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q9XZT6,Q9XZT6 | Deoxynucleoside kinase,Deoxynucleoside kinase | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 478.136 | -3.69128 | 255.46 | 8 | 29 | 2 | 15 | 0.341142 |
1zm7 | 2.2 | 2,005 | TTP | A | 300 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q9XZT6 | Deoxynucleoside kinase | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 478.136 | -3.69128 | 255.46 | 8 | 29 | 2 | 15 | 0.341142 |
1zm7 | 2.2 | 2,005 | TTP | D | 303 | ic50 | > | 1,000 | uM | -3 | MOAD | ic50>1000.0uM | Q9XZT6,Q9XZT6 | Deoxynucleoside kinase,Deoxynucleoside kinase | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 478.136 | -3.69128 | 255.46 | 8 | 29 | 2 | 15 | 0.341142 |
1zoa | 1.74 | 2,006 | 140 | B | 1471 | kd | = | 45 | nM | -7.346787 | MOAD | Kd=45.0nM | P14779 | Bifunctional P-450:NADPH-P450 reductase | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
1zoa | 1.74 | 2,006 | 140 | A | 1470 | kd | = | 45 | nM | -7.346787 | MOAD | Kd=45.0nM | P14779 | Bifunctional P-450:NADPH-P450 reductase | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
1zoe | 1.77 | 2,005 | K25 | A | 501 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | P28523 | Protein kinase CK2, alpha Subunit | CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 476.792 | 4.6789 | 31.92 | 1 | 16 | 1 | 2 | 0.478727 |
1zog | 2.3 | 2,005 | K37 | A | 502 | ki | = | 0.07 | uM | -7.154902 | MOAD | Ki=0.07uM | P28523 | PROTEIN KINASE CK2, alpha SUBUNIT | CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 479.817 | 5.3348 | 28.68 | 1 | 15 | 1 | 2 | 0.339949 |
1zog | 2.3 | 2,005 | K37 | A | 501 | ki | = | 0.07 | uM | -7.154902 | MOAD | Ki=0.07uM | P28523 | PROTEIN KINASE CK2, alpha SUBUNIT | CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 479.817 | 5.3348 | 28.68 | 1 | 15 | 1 | 2 | 0.339949 |
1zoh | 1.81 | 2,005 | K44 | A | 501 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P28523 | PROTEIN KINASE CK2, ALPHA SUBUNIT | CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12 | 488.803 | 4.5361 | 21.06 | 0 | 17 | 0 | 3 | 0.401108 |
1zos | 1.6 | 2,006 | MTM | A | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q8DQ16,Q8DQ16 | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2[NH+]=CN[C@@H]3[NH3+])[C@H](O)[C@@H]1O | 300.408 | -4.3297 | 126.5 | 3 | 20 | 7 | 4 | 0.304578 |
1zos | 1.6 | 2,006 | MTM | B | 302 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q8DQ16,Q8DQ16 | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2[NH+]=CN[C@@H]3[NH3+])[C@H](O)[C@@H]1O | 300.408 | -4.3297 | 126.5 | 3 | 20 | 7 | 4 | 0.304578 |
1zos | 1.6 | 2,006 | MTM | D | 304 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q8DQ16,Q8DQ16 | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2[NH+]=CN[C@@H]3[NH3+])[C@H](O)[C@@H]1O | 300.408 | -4.3297 | 126.5 | 3 | 20 | 7 | 4 | 0.304578 |
1zos | 1.6 | 2,006 | MTM | E | 305 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q8DQ16,Q8DQ16 | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2[NH+]=CN[C@@H]3[NH3+])[C@H](O)[C@@H]1O | 300.408 | -4.3297 | 126.5 | 3 | 20 | 7 | 4 | 0.304578 |
1zos | 1.6 | 2,006 | MTM | F | 306 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q8DQ16,Q8DQ16 | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2[NH+]=CN[C@@H]3[NH3+])[C@H](O)[C@@H]1O | 300.408 | -4.3297 | 126.5 | 3 | 20 | 7 | 4 | 0.304578 |
1zos | 1.6 | 2,006 | MTM | C | 303 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q8DQ16,Q8DQ16 | 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2[NH+]=CN[C@@H]3[NH3+])[C@H](O)[C@@H]1O | 300.408 | -4.3297 | 126.5 | 3 | 20 | 7 | 4 | 0.304578 |
1zp5 | 1.8 | 2,005 | 2NI | A | 1000 | ic50 | = | 1,200 | uM | -2.920819 | MOAD | ic50=1200.0uM | P22894 | Neutrophil collagenase | CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO | 311.341 | 2.63468 | 85.59 | 5 | 23 | 2 | 4 | 0.656349 |
1zp8 | 2.02 | 2,005 | AB2 | A | 200 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | O92139 | Pol polyprotein | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)nn2)cc1 | 663.797 | 3.6628 | 156.11 | 14 | 47 | 3 | 10 | 0.183289 |
1zpa | 2.02 | 2,005 | A83 | A | 200 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P03366 | Pol polyprotein | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1 | 720.893 | 4.733 | 164.98 | 16 | 51 | 3 | 10 | 0.148429 |
1zpt | 1.95 | 2,005 | NAI | C | 897 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[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)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1zpt | 1.95 | 2,005 | NAI | B | 896 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[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)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1zpt | 1.95 | 2,005 | NAI | A | 895 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[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)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1zq5 | 1.3 | 2,006 | E04 | A | 400 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | P42330 | Aldo-keto reductase family 1 member C3 | CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O | 395.543 | 4.7436 | 69.39 | 1 | 29 | 1 | 3 | 0.69815 |
1zrb | 1.9 | 2,005 | 062 | A | 1001 | ki | = | 0.77 | nM | -9.113509 | MOAD | Ki=0.77nM | P00734 | thrombin | [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2c[n+]([O-])ccc21 | 493.971 | 1.239 | 124.22 | 5 | 35 | 3 | 4 | 0.365096 |
1zrq | 2.2 | 2,005 | NAI | B | 496 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[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)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1zrq | 2.2 | 2,005 | NAI | A | 495 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[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)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1zrq | 2.2 | 2,005 | NAI | C | 497 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[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)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1zrz | 3.0 | 2,005 | BI1 | A | 1000 | ic50 | = | 3,463 | nM | -5.460548 | BindingDB | IC50=3463nM | P41743 | Protein kinase C, iota | C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 413.501 | 2.2244 | 71.33 | 6 | 31 | 3 | 3 | 0.424395 |
1zs0 | 1.56 | 2,006 | EIN | A | 994 | ki | = | 0.7 | uM | -6.154902 | MOAD | Ki=0.7uM | P22894 | Neutrophil collagenase | COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)([O-])[O-])cc2)cc1 | 397.389 | 1.5363 | 118.59 | 7 | 26 | 1 | 6 | 0.7081 |
1zsb | 2.0 | 1,996 | AZM | A | 264 | kd | = | 250 | mM | -0.60206 | MOAD | Kd=250.0mM | P00918 | CARBONIC ANHYDRASE II | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1zsf | 1.98 | 2,006 | 0ZS | B | 201 | ki | = | 0.12 | nM | -9.920819 | MOAD | Ki=0.12nM | P03366,P03366 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 703.837 | -0.1143 | 216.59 | 19 | 51 | 6 | 8 | 0.098775 |
1zsr | 2.06 | 2,006 | 0ZT | A | 201 | ki | = | 0.15 | nM | -9.823909 | MOAD | Ki=0.15nM | P03366,P03366 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 703.837 | -0.1143 | 216.59 | 19 | 51 | 6 | 8 | 0.098775 |
1ztq | 2.0 | 2,006 | 033 | A | 601 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P45452 | Collagenase 3 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] | 491.545 | 3.4049 | 128.54 | 8 | 35 | 2 | 6 | 0.388722 |
1ztq | 2.0 | 2,006 | 033 | B | 602 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P45452 | Collagenase 3 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] | 491.545 | 3.4049 | 128.54 | 8 | 35 | 2 | 6 | 0.388722 |
1ztq | 2.0 | 2,006 | 033 | C | 603 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P45452 | Collagenase 3 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] | 491.545 | 3.4049 | 128.54 | 8 | 35 | 2 | 6 | 0.388722 |
1ztq | 2.0 | 2,006 | 033 | D | 604 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P45452 | Collagenase 3 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] | 491.545 | 3.4049 | 128.54 | 8 | 35 | 2 | 6 | 0.388722 |
1zua | 1.25 | 2,006 | TOL | X | 1320 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | O60218 | Aldo-keto reductase family 1 member B10 | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
1zuc | 2.0 | 2,005 | T98 | A | 201 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P06401 | Progesterone receptor | Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2 | 297.383 | 3.52588 | 49.98 | 1 | 21 | 1 | 4 | 0.818168 |
1zuc | 2.0 | 2,005 | T98 | B | 202 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P06401 | Progesterone receptor | Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2 | 297.383 | 3.52588 | 49.98 | 1 | 21 | 1 | 4 | 0.818168 |
1zvx | 1.87 | 2,006 | FIN | A | 994 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P22894 | Neutrophil collagenase | COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)([O-])[O-])cc2)cc1 | 397.389 | 1.5363 | 118.59 | 7 | 26 | 1 | 6 | 0.7081 |
1zw5 | 2.3 | 2,005 | ZOL | A | 901 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | farnesyl diphosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
1zxc | 2.28 | 2,005 | IH6 | A | 478 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P78536 | ADAM 17 | CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 | 398.506 | 1.4788 | 95.94 | 5 | 26 | 2 | 6 | 0.443113 |
1zxc | 2.28 | 2,005 | IH6 | B | 478 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P78536 | ADAM 17 | CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 | 398.506 | 1.4788 | 95.94 | 5 | 26 | 2 | 6 | 0.443113 |
1zxv | 2.67 | 2,005 | MFM | B | 9003 | ki | = | 800 | nM | -6.09691 | BindingDB | IC50=1700nM,Ki=800nM | Q52NH3 | lethal factor | O=C([O-])CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)SC1=S | 392.865 | 2.9412 | 73.58 | 5 | 25 | 0 | 6 | 0.575015 |
1zxv | 2.67 | 2,005 | MFM | A | 9002 | ki | = | 800 | nM | -6.09691 | BindingDB | IC50=1700nM,Ki=800nM | Q52NH3 | lethal factor | O=C([O-])CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)SC1=S | 392.865 | 2.9412 | 73.58 | 5 | 25 | 0 | 6 | 0.575015 |
1zyj | 2.0 | 2,005 | BI5 | A | 362 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | Q16539 | Mitogen-activated protein kinase 14 | O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1 | 304.349 | 3.8039 | 51.22 | 5 | 23 | 1 | 3 | 0.779663 |
1zz1 | 1.57 | 2,005 | SHH | A | 2452 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
1zz1 | 1.57 | 2,005 | SHH | B | 2552 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
1zz1 | 1.57 | 2,005 | SHH | C | 2652 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
1zz1 | 1.57 | 2,005 | SHH | D | 2752 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
1zz2 | 2.0 | 2,005 | B11 | A | 362 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | Q16539 | Mitogen-activated protein kinase 14 | O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC([NH2+]Cc2ccccc2O)CC1 | 472.562 | 3.2083 | 95.48 | 8 | 33 | 3 | 4 | 0.46923 |
1zz3 | 1.76 | 2,005 | 3YP | C | 1652 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCC1CCCC1)NO | 157.213 | 1.4622 | 49.33 | 3 | 11 | 2 | 2 | 0.481052 |
1zz3 | 1.76 | 2,005 | 3YP | A | 1452 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCC1CCCC1)NO | 157.213 | 1.4622 | 49.33 | 3 | 11 | 2 | 2 | 0.481052 |
1zz3 | 1.76 | 2,005 | 3YP | B | 1552 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCC1CCCC1)NO | 157.213 | 1.4622 | 49.33 | 3 | 11 | 2 | 2 | 0.481052 |
1zz3 | 1.76 | 2,005 | 3YP | D | 1752 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | Q70I53,Q70I53 | Histone deacetylase-like amidohydrolase,Histone deacetylase-like amidohydrolase | O=C(CCC1CCCC1)NO | 157.213 | 1.4622 | 49.33 | 3 | 11 | 2 | 2 | 0.481052 |
1zzl | 2.0 | 2,005 | TZY | A | 999 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12 | 322.343 | 4.3138 | 56.22 | 3 | 24 | 0 | 5 | 0.563673 |
1zzq | 1.9 | 2,005 | DP9 | A | 799 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzq | 1.9 | 2,005 | DP9 | B | 800 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzr | 2.05 | 2,005 | DP9 | A | 799 | ki | = | 42 | uM | -4.376751 | MOAD | Ki=42.0uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzr | 2.05 | 2,005 | DP9 | B | 800 | ki | = | 42 | uM | -4.376751 | MOAD | Ki=42.0uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzs | 1.85 | 2,005 | DP9 | A | 799 | ki | = | 5.1 | uM | -5.29243 | MOAD | Ki=5.1uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzs | 1.85 | 2,005 | DP9 | B | 800 | ki | = | 5.1 | uM | -5.29243 | MOAD | Ki=5.1uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzt | 2.14 | 2,005 | DP9 | A | 799 | ki | = | 1.1 | uM | -5.958607 | MOAD | Ki=1.1uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzt | 2.14 | 2,005 | DP9 | B | 800 | ki | = | 1.1 | uM | -5.958607 | MOAD | Ki=1.1uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1zzu | 1.9 | 2,005 | DP1 | A | 790 | ki | = | 63.3 | uM | -4.198596 | MOAD | Ki=63.3uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1zzu | 1.9 | 2,005 | DP1 | B | 791 | ki | = | 63.3 | uM | -4.198596 | MOAD | Ki=63.3uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
220l | 1.85 | 1,998 | BNZ | A | 169 | kd | = | 0.4 | mM | -3.39794 | MOAD | Kd=0.4mM | P00720 | T4 LYSOZYME | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
223l | 1.9 | 1,998 | BNZ | A | 169 | kd | = | 0.4 | mM | -3.39794 | MOAD | Kd=0.4mM | P00720 | T4 LYSOZYME | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
225l | 1.9 | 1,998 | PXY | A | 169 | kd | = | 151,000 | nM | -3.821023 | BindingDB | Kd=151000nM | P00720 | T4 LYSOZYME | Cc1ccc(C)cc1 | 106.168 | 2.30344 | 0 | 0 | 8 | 0 | 0 | 0.475758 |
2a06 | 2.1 | 2,005 | SMA | C | 2001 | kd | ~ | 30 | pM | -10.522879 | MOAD | Kd~30.0pM | P00157,P00157,P13272 | Cytochrome b, heme protein, mitochondrial,Cytochrome b, heme protein, mitochondrial,Ubiquinol-cytochrome c reductase iron-sulfur subunit, mitochondrial | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2a06 | 2.1 | 2,005 | SMA | P | 3001 | kd | ~ | 30 | pM | -10.522879 | MOAD | Kd~30.0pM | P00157,P13272,P00157 | Cytochrome b, heme protein, mitochondrial,Ubiquinol-cytochrome c reductase iron-sulfur subunit, mitochondrial,Cytochrome b, heme protein, mitochondrial | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2a0w | 2.28 | 2,006 | DIH | A | 300 | ki | = | 270 | pM | -9.568636 | MOAD | Ki=270.0pM | P00491 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
2a0x | 2.28 | 2,006 | DIH | A | 300 | ki | = | 950 | pM | -9.022276 | MOAD | Ki=950.0pM | P00491 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
2a0y | 2.28 | 2,006 | DIH | A | 300 | ki | = | 900 | pM | -9.045757 | MOAD | Ki=900.0pM | P00491 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
2a14 | 1.7 | 2,005 | SAH | A | 4001 | ki | = | 2,000 | nM | -5.69897 | BindingDB | Ki=2000nM | O95050 | indolethylamine N-methyltransferase | 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 |
2a1h | 1.8 | 2,005 | GBN | A | 502 | ki | = | 65.4 | mM | -1.184422 | MOAD | Ki=65.4mM | O15382,O15382 | branched chain aminotransferase,branched chain aminotransferase | [NH3+]CC1(CC(=O)[O-])CCCCC1 | 171.24 | -0.6812 | 67.77 | 3 | 12 | 1 | 2 | 0.610936 |
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