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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1iep | 2.1 | 2,001 | STI | B | 202 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P00520 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
1if4 | 1.93 | 2,001 | FBS | A | 555 | kd | = | 435 | nM | -6.361511 | BindingDB | Kd=435nM,IC50=203nM | P00918 | Carbonic Anhydrase II | NS(=O)(=O)c1ccc(F)cc1 | 175.184 | 0.4731 | 60.16 | 1 | 11 | 1 | 2 | 0.674128 |
1if7 | 1.98 | 2,001 | SBR | A | 555 | kd | = | 30 | pM | -10.522879 | MOAD | Kd=30.0pM | P00918 | CARBONIC ANHYDRASE II | C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21 | 371.462 | 2.3548 | 94.19 | 6 | 26 | 2 | 4 | 0.696313 |
1if8 | 1.94 | 2,001 | SBS | A | 555 | kd | = | 230 | pM | -9.638272 | MOAD | Kd=230.0pM | P00918 | CARBONIC ANHYDRASE II | C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21 | 371.462 | 2.3548 | 94.19 | 6 | 26 | 2 | 4 | 0.696313 |
1igb | 2.3 | 1,996 | IPO | A | 520 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | Q01693 | AMINOPEPTIDASE | [NH3+][C@H](Cc1ccc(I)cc1)C(=O)NO | 307.111 | -0.0504 | 76.97 | 3 | 14 | 3 | 2 | 0.415904 |
1ii5 | 1.6 | 2,001 | GLU | A | 999 | kd | = | 240 | nM | -6.619789 | MOAD | Kd=240.0nM | P73797 | Slr1257 protein | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
1iih | 2.2 | 2,001 | 3PG | B | 600 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P04789,P04789 | TRIOSEPHOSPHATE ISOMERASE,TRIOSEPHOSPHATE ISOMERASE | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
1iiq | 1.83 | 2,002 | 0ZR | A | 201 | ki | = | 33 | nM | -7.481486 | MOAD | Ki=33.0nM | P03367,P03367 | 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(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 703.861 | 0.6211 | 219.55 | 19 | 51 | 7 | 7 | 0.094304 |
1ik4 | 2.0 | 2,001 | PGH | C | 153 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1ik4 | 2.0 | 2,001 | PGH | A | 153 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1ik4 | 2.0 | 2,001 | PGH | B | 153 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1ik4 | 2.0 | 2,001 | PGH | E | 153 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1ik4 | 2.0 | 2,001 | PGH | F | 153 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1ik4 | 2.0 | 2,001 | PGH | D | 153 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P0A731,P0A731,P0A731 | METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE,METHYLGLYOXAL SYNTHASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
1il4 | 2.6 | 2,002 | 9DG | A | 301 | ic50 | = | 1,400,000 | nM | -2.853872 | BindingDB | IC50=1400000nM | P02879 | RICIN A CHAIN | Nc1nc2cc[nH]c2c(=O)[nH]1 | 150.141 | -0.1666 | 87.56 | 0 | 11 | 3 | 3 | 0.486958 |
1il9 | 3.1 | 2,002 | MOG | A | 301 | ic50 | = | 400,000 | nM | -3.39794 | BindingDB | IC50=400000nM | P02879 | RICIN A CHAIN | Cc1nc2c(=O)[nH]c(N)nc2o1 | 166.14 | -0.19828 | 97.8 | 0 | 12 | 2 | 5 | 0.564397 |
1ilh | 2.76 | 2,001 | SRL | A | 1 | ec50 | = | 440 | nM | -6.356547 | BindingDB | EC50=440nM | O75469 | ORPHAN NUCLEAR RECEPTOR PXR | CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC | 504.541 | 7.8178 | 91.29 | 11 | 33 | 1 | 7 | 0.30721 |
1ind | 2.2 | 1,993 | EOT | H | 801 | kd | = | 0 | M | -10.041393 | MOAD | Ka=11000000000.0M^-1 | null | null | O=C([O-])C[NH+](CC(=O)[O-])C[C@H](Cc1ccc(NC(=S)NCCO)cc1)[NH+](CC(=O)[O-])CC(=O)[O-] | 498.514 | -9.3542 | 213.69 | 16 | 34 | 5 | 10 | 0.134381 |
1inf | 2.4 | 1,996 | ST4 | A | 471 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | P03474 | INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE | CC(=O)Nc1ccc(C(=O)[O-])cc1NC([NH3+])[NH3+] | 239.255 | -2.8122 | 136.54 | 4 | 17 | 4 | 4 | 0.421267 |
1inq | 2.2 | 2,002 | SER-LEU | C | 2001-2009 | ic50 | = | 539 | nM | -6.268411 | MOAD | ic50=539.0nM | P01899 | H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, D-B ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(C)C)C(C)C)C(=O)[O-] | 1,009.172 | -3.4724 | 377.05 | 28 | 72 | 13 | 13 | 0.033685 |
1ipc | 2.0 | 2,002 | MGP | A | 1000 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P06730 | EUKARYOTIC TRANSLATION INITIATION FACTOR 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
1iss | 3.3 | 2,002 | MCG | A | 1001 | ki | >= | 10,000 | nM | -5 | BindingDB | Ki=>10000nM | P23385 | Metabotropic Glutamate Receptor subtype 1 | C[C@@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])cc1 | 208.193 | -2.7429 | 107.9 | 3 | 15 | 1 | 4 | 0.580707 |
1iss | 3.3 | 2,002 | MCG | B | 2001 | ki | >= | 10,000 | nM | -5 | BindingDB | Ki=>10000nM | P23385 | Metabotropic Glutamate Receptor subtype 1 | C[C@@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])cc1 | 208.193 | -2.7429 | 107.9 | 3 | 15 | 1 | 4 | 0.580707 |
1iup | 1.6 | 2,002 | ALQ | A | 1302 | ki | = | 2.9 | mM | -2.537602 | MOAD | Ki=2.9mM | P96965 | meta-Cleavage product hydrolase | CC(C)C(=O)[O-] | 87.098 | -0.6077 | 40.13 | 1 | 6 | 0 | 2 | 0.427832 |
1iup | 1.6 | 2,002 | ALQ | A | 1300 | ki | = | 2.9 | mM | -2.537602 | MOAD | Ki=2.9mM | P96965 | meta-Cleavage product hydrolase | CC(C)C(=O)[O-] | 87.098 | -0.6077 | 40.13 | 1 | 6 | 0 | 2 | 0.427832 |
1iup | 1.6 | 2,002 | ALQ | A | 1301 | ki | = | 2.9 | mM | -2.537602 | MOAD | Ki=2.9mM | P96965 | meta-Cleavage product hydrolase | CC(C)C(=O)[O-] | 87.098 | -0.6077 | 40.13 | 1 | 6 | 0 | 2 | 0.427832 |
1iut | 2.0 | 1,996 | PAB | A | 396 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P20586 | P-HYDROXYBENZOATE HYDROXYLASE | Nc1ccc(C(=O)[O-])cc1 | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
1iuu | 2.0 | 1,996 | PAB | A | 396 | kd | = | 147 | uM | -3.832683 | MOAD | Kd=147.0uM | P20586 | P-HYDROXYBENZOATE HYDROXYLASE | Nc1ccc(C(=O)[O-])cc1 | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
1iuw | 2.0 | 1,996 | PHB | A | 396 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P20586 | P-HYDROXYBENZOATE HYDROXYLASE | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1iux | 2.0 | 1,996 | PHB | A | 396 | kd | = | 231 | uM | -3.636388 | MOAD | Kd=231.0uM | P20586 | P-HYDROXYBENZOATE HYDROXYLASE | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1ivp | 2.5 | 1,993 | 1ZK | B | 100 | ki | = | 30 | nM | -7.522879 | MOAD | Ki=30.0nM | P04584,P04584 | HIV-2 PROTEASE,HIV-2 PROTEASE | CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1 | 812.025 | 4.3607 | 207.66 | 21 | 59 | 7 | 9 | 0.063745 |
1iwi | 2.0 | 2,002 | CAM | A | 418 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P00183 | CYTOCHROME P450-CAM | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 152.237 | 2.4017 | 17.07 | 0 | 11 | 0 | 1 | 0.520631 |
1iwj | 2.0 | 2,002 | CAM | A | 418 | kd | = | 79 | uM | -4.102373 | MOAD | Kd=79.0uM | P00183 | CYTOCHROME P450-CAM | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 152.237 | 2.4017 | 17.07 | 0 | 11 | 0 | 1 | 0.520631 |
1iwo | 3.1 | 2,002 | TG1 | A | 1001 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.200000nM,IC50=0.2nM | P04191 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O | 650.762 | 3.9279 | 171.96 | 13 | 46 | 2 | 12 | 0.096888 |
1iwo | 3.1 | 2,002 | TG1 | B | 1002 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.200000nM,IC50=0.2nM | P04191 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O | 650.762 | 3.9279 | 171.96 | 13 | 46 | 2 | 12 | 0.096888 |
1ixi | 1.89 | 1,997 | 2HP | A | 322 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | P0AG82 | PHOSPHATE-BINDING PROTEIN | O=P([O-])([O-])[O-] | 94.97 | -2.8246 | 86.25 | 0 | 5 | 0 | 4 | 0.303344 |
1iy7 | 2.0 | 2,003 | CXA | A | 500 | ki | = | 0.64 | uM | -6.19382 | MOAD | Ki=0.64uM | P00730 | Carboxypeptidase A | NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 243.264 | -1.8593 | 112.32 | 5 | 16 | 2 | 4 | 0.631096 |
1iy8 | 1.6 | 2,003 | NAD | G | 7268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | F | 6268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | E | 5268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | D | 4268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | A | 1268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | B | 2268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | H | 8268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iy8 | 1.6 | 2,003 | NAD | C | 3268 | ki | = | 23.8 | mM | -1.623423 | MOAD | Ki=23.8mM | Q9LBG2,Q9LBG2,Q9LBG2 | LEVODIONE REDUCTASE,LEVODIONE REDUCTASE,LEVODIONE REDUCTASE | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1iyk | 2.3 | 2,002 | MIM | B | 1502 | ki | = | 0.25 | uM | -6.60206 | MOAD | Ki=0.25uM | P30418 | MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE | Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 | 597.825 | 2.21762 | 152.99 | 19 | 43 | 5 | 6 | 0.157281 |
1iyk | 2.3 | 2,002 | MIM | A | 502 | ki | = | 0.25 | uM | -6.60206 | MOAD | Ki=0.25uM | P30418 | MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE | Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 | 597.825 | 2.21762 | 152.99 | 19 | 43 | 5 | 6 | 0.157281 |
1iyl | 3.2 | 2,002 | R64 | C | 452 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P30418 | Myristoyl-CoA:Protein N-Myristoyltransferase | Cc1c(C(=O)c2nccn2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 | 405.478 | 2.63322 | 86.76 | 9 | 30 | 1 | 6 | 0.341701 |
1iyl | 3.2 | 2,002 | R64 | A | 452 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P30418 | Myristoyl-CoA:Protein N-Myristoyltransferase | Cc1c(C(=O)c2nccn2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 | 405.478 | 2.63322 | 86.76 | 9 | 30 | 1 | 6 | 0.341701 |
1iyl | 3.2 | 2,002 | R64 | B | 452 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P30418 | Myristoyl-CoA:Protein N-Myristoyltransferase | Cc1c(C(=O)c2nccn2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 | 405.478 | 2.63322 | 86.76 | 9 | 30 | 1 | 6 | 0.341701 |
1izh | 1.9 | 2,002 | Q50 | B | 1001 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | Q90EB9,Q90EB9 | proteinase,proteinase | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 685.822 | 2.9036 | 199.78 | 18 | 50 | 5 | 7 | 0.135529 |
1izi | 2.15 | 2,002 | Q50 | B | 1001 | ki | = | 0.26 | nM | -9.585027 | MOAD | Ki=0.26nM | P03367,P03367 | proteinase,proteinase | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 685.822 | 2.9036 | 199.78 | 18 | 50 | 5 | 7 | 0.135529 |
1j01 | 2.0 | 2,002 | XIL | A | 601 | ki | = | 0.34 | uM | -6.468521 | MOAD | Ki=0.34uM | P07986 | beta-1,4-xylanase | O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | 263.246 | -3.3086 | 128.48 | 2 | 18 | 5 | 7 | 0.35263 |
1j07 | 2.35 | 2,003 | DCU | A | 951 | ki | = | 0.021 | uM | -7.677781 | MOAD | Ki=0.021uM | P21836 | acetylcholinesterase | C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 484.732 | 6.9389 | 55.92 | 12 | 36 | 2 | 2 | 0.075219 |
1j07 | 2.35 | 2,003 | DCU | B | 952 | ki | = | 0.021 | uM | -7.677781 | MOAD | Ki=0.021uM | P21836 | acetylcholinesterase | C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 484.732 | 6.9389 | 55.92 | 12 | 36 | 2 | 2 | 0.075219 |
1j0x | 2.4 | 2,003 | NAD | P | 1336 | kd | = | 0.01 | uM | -8 | MOAD | Kd=0.01uM | P46406,P46406 | glyceraldehyde-3-phosphate dehydrogenase,glyceraldehyde-3-phosphate dehydrogenase | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1j0x | 2.4 | 2,003 | NAD | R | 2336 | kd | = | 0.01 | uM | -8 | MOAD | Kd=0.01uM | P46406,P46406 | glyceraldehyde-3-phosphate dehydrogenase,glyceraldehyde-3-phosphate dehydrogenase | NC(=O)c1ccc[n+]([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)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1j14 | 2.4 | 2,002 | BEN | A | 1 | ki | = | 32.2 | uM | -4.492144 | MOAD | Ki=32.2uM | P00763 | trypsin II, anionic | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1j15 | 2.0 | 2,002 | BEN | A | 1 | ki | = | 143 | uM | -3.844664 | MOAD | Ki=143.0uM | P00763 | Trypsin II, anionic | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1j16 | 1.6 | 2,002 | BEN | A | 4 | ki | = | 143 | uM | -3.844664 | MOAD | Ki=143.0uM | P00763 | Trypsin II, anionic | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1j16 | 1.6 | 2,002 | BEN | A | 1 | ki | = | 143 | uM | -3.844664 | MOAD | Ki=143.0uM | P00763 | Trypsin II, anionic | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1j17 | 2.0 | 2,002 | ZEN | T | 1 | ki | = | 6.05 | uM | -5.218245 | MOAD | Ki=6.05uM | P00763 | Trypsin II, anionic | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | 499.036 | 3.6377 | 73.82 | 4 | 34 | 0 | 5 | 0.548797 |
1j36 | 2.4 | 2,003 | LPR | B | 802 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | Q10714 | angiotensin converting enzyme | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 405.495 | -3.1772 | 144.82 | 12 | 29 | 2 | 5 | 0.352332 |
1j36 | 2.4 | 2,003 | LPR | A | 801 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | Q10714 | angiotensin converting enzyme | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 405.495 | -3.1772 | 144.82 | 12 | 29 | 2 | 5 | 0.352332 |
1j37 | 2.4 | 2,003 | X8Z | A | 801 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | Q10714 | angiotensin converting enzyme | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
1j37 | 2.4 | 2,003 | X8Z | B | 802 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | Q10714 | angiotensin converting enzyme | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
1j3i | 2.33 | 2,003 | WRA | A | 609 | ki | = | 0.011 | nM | -10.958607 | MOAD | Ki=0.011nM | P13922,P13922 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 396.706 | -0.8104 | 101.68 | 6 | 24 | 4 | 5 | 0.372067 |
1j3i | 2.33 | 2,003 | WRA | B | 709 | ki | = | 0.011 | nM | -10.958607 | MOAD | Ki=0.011nM | P13922,P13922 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 396.706 | -0.8104 | 101.68 | 6 | 24 | 4 | 5 | 0.372067 |
1j3j | 2.3 | 2,003 | CP6 | A | 609 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | P13922,P13922 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
1j3j | 2.3 | 2,003 | CP6 | B | 709 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | P13922,P13922 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
1j3k | 2.1 | 2,003 | WRA | A | 609 | ki | = | 0.037 | nM | -10.431798 | MOAD | Ki=0.037nM | P13922,P13922 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 396.706 | -0.8104 | 101.68 | 6 | 24 | 4 | 5 | 0.372067 |
1j3k | 2.1 | 2,003 | WRA | B | 709 | ki | = | 0.037 | nM | -10.431798 | MOAD | Ki=0.037nM | P13922,P13922 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 396.706 | -0.8104 | 101.68 | 6 | 24 | 4 | 5 | 0.372067 |
1j4r | 1.8 | 2,001 | 001 | A | 108 | ki | = | 0.019 | uM | -7.721246 | MOAD | Ki=0.019uM | P62942 | FK506-BINDING PROTEIN | COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC | 624.725 | 6.5379 | 87.19 | 15 | 45 | 0 | 7 | 0.177625 |
1j4r | 1.8 | 2,001 | 001 | D | 109 | ki | = | 0.019 | uM | -7.721246 | MOAD | Ki=0.019uM | P62942 | FK506-BINDING PROTEIN | COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC | 624.725 | 6.5379 | 87.19 | 15 | 45 | 0 | 7 | 0.177625 |
1j4r | 1.8 | 2,001 | 001 | B | 109 | ki | = | 0.019 | uM | -7.721246 | MOAD | Ki=0.019uM | P62942 | FK506-BINDING PROTEIN | COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC | 624.725 | 6.5379 | 87.19 | 15 | 45 | 0 | 7 | 0.177625 |
1ja9 | 1.5 | 2,001 | PYQ | A | 406 | ki | = | 420 | nM | -6.376751 | MOAD | Ki=420.0nM | Q9HFV6 | 1,3,6,8-tetrahydroxynaphthalene reductase | O=C1CCc2cccc3c2N1CC3 | 173.215 | 1.5219 | 20.31 | 0 | 13 | 0 | 1 | 0.582186 |
1jak | 1.75 | 2,001 | IFG | A | 601 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | O85361 | Beta-N-acetylhexosaminidase | CC(=O)N[C@H]1[NH2+]C[C@H](CO)[C@H](O)[C@@H]1O | 205.234 | -3.6441 | 106.4 | 2 | 14 | 5 | 4 | 0.320365 |
1jao | 2.4 | 1,996 | 0D3 | A | 1 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P22894 | MATRIX METALLO PROTEINASE-8 (MET80 FORM) | C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O | 323.418 | -0.1187 | 101.29 | 8 | 22 | 4 | 4 | 0.501767 |
1jaq | 2.4 | 1,996 | 01S | A | 1 | ki | = | 33 | uM | -4.481486 | MOAD | Ki=33.0uM | P22894 | MATRIX METALLO PROTEINASE-8 (MET80 FORM) | CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O | 302.331 | -1.7397 | 150.62 | 8 | 21 | 5 | 5 | 0.204742 |
1jcq | 2.3 | 2,001 | FPP | B | 3011 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | P49354,P49356 | PROTEIN FARNESYLTRANSFERASE, ALPHA SUBUNIT,PROTEIN FARNESYLTRANSFERASE, BETA SUBUNIT | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 379.306 | 2.7359 | 121.78 | 11 | 24 | 0 | 7 | 0.399452 |
1jcx | 1.8 | 2,002 | PAI | B | 2300 | ki | = | 7 | uM | -5.154902 | MOAD | Ki=7.0uM | O66496,O66496 | 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE,2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE | O=P([O-])([O-])C[N@@H+](CC(O)O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 412.201 | -8.6579 | 261.43 | 12 | 25 | 7 | 13 | 0.116068 |
1jcx | 1.8 | 2,002 | PAI | A | 1300 | ki | = | 7 | uM | -5.154902 | MOAD | Ki=7.0uM | O66496,O66496 | 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE,2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE | O=P([O-])([O-])C[N@@H+](CC(O)O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 412.201 | -8.6579 | 261.43 | 12 | 25 | 7 | 13 | 0.116068 |
1jd0 | 1.5 | 2,001 | AZM | B | 2401 | kd | = | 130 | nM | -6.886057 | BindingDB | Ki=5.7nM,Kd=130nM,IC50=60nM | O43570 | CARBONIC ANHYDRASE XII | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1jd0 | 1.5 | 2,001 | AZM | A | 1400 | kd | = | 130 | nM | -6.886057 | BindingDB | Ki=5.7nM,Kd=130nM,IC50=60nM | O43570 | CARBONIC ANHYDRASE XII | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1jet | 1.2 | 1,997 | LYS-LYS | B | 1-3 | kd | = | 56 | nM | -7.251812 | MOAD | Kd=56.0nM | P06202 | OLIGO-PEPTIDE BINDING PROTEIN | C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 347.46 | -4.8393 | 181.25 | 13 | 24 | 5 | 4 | 0.209591 |
1jeu | 1.25 | 1,997 | LYS-LYS | B | 1-3 | kd | = | 150 | nM | -6.823909 | MOAD | Kd=150.0nM | P06202 | OLIGO-PEPTIDE BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 404.488 | -6.3291 | 221.38 | 16 | 28 | 5 | 6 | 0.157185 |
1jev | 1.3 | 1,997 | LYS-LYS | B | 1-3 | kd | = | 130 | nM | -6.886057 | MOAD | Kd=130.0nM | P06202 | OLIGO-PEPTIDE BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 462.595 | -3.1352 | 197.04 | 15 | 33 | 6 | 4 | 0.15218 |
1jg0 | 2.0 | 2,002 | DDT | A | 304 | ic50 | = | 5 | uM | -5.30103 | MOAD | ic50=5.0uM | P0A884,P0A884 | thymidylate synthase,thymidylate synthase | CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)[O-])cccc12 | 646.767 | 3.5322 | 136.15 | 11 | 45 | 1 | 9 | 0.213868 |
1jg0 | 2.0 | 2,002 | DDT | B | 306 | ic50 | = | 5 | uM | -5.30103 | MOAD | ic50=5.0uM | P0A884,P0A884 | thymidylate synthase,thymidylate synthase | CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)[O-])cccc12 | 646.767 | 3.5322 | 136.15 | 11 | 45 | 1 | 9 | 0.213868 |
1jgl | 2.15 | 2,001 | EST | L | 911 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | Q7TS98 | Ig kappa-chain | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1jif | 1.6 | 2,002 | BLM | B | 402 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | Q53793,Q53793 | bleomycin-binding protein,bleomycin-binding protein | Cc1c(N)nc([C@H](CC(N)=O)[NH2+]C[C@H]([NH3+])C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | 1,418.6 | -9.06368 | 633.27 | 35 | 96 | 21 | 29 | 0.015022 |
1jif | 1.6 | 2,002 | BLM | B | 401 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | Q53793,Q53793 | bleomycin-binding protein,bleomycin-binding protein | Cc1c(N)nc([C@H](CC(N)=O)[NH2+]C[C@H]([NH3+])C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 | 1,418.6 | -9.06368 | 633.27 | 35 | 96 | 21 | 29 | 0.015022 |
1jil | 2.2 | 2,001 | 485 | A | 421 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | A6QHR2 | tyrosyl-tRNA synthetase | C[C@H]1O[C@@H]([C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O | 384.385 | -4.3501 | 187.02 | 6 | 27 | 6 | 8 | 0.283745 |
1jj9 | 2.0 | 2,001 | BBT | A | 1000 | ic50 | = | 1,700 | nM | -5.769551 | MOAD | ic50=1700.0nM | P22894 | Matrix Metalloproteinase 8 | O=C1NC(=O)C(c2ccccc2)([N@H+]2CC[C@H](CCO)CC2)C(=O)N1 | 332.38 | -1.0748 | 99.94 | 4 | 24 | 4 | 4 | 0.52741 |
1jje | 1.8 | 2,001 | BYS | B | 250 | ic50 | = | 0.0037 | uM | -8.431798 | MOAD | ic50=0.0037uM | Q79MP6 | IMP-1 METALLO BETA-LACTAMASE | O=C([O-])[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)[O-] | 340.331 | -0.0673 | 98.72 | 7 | 25 | 0 | 6 | 0.69975 |
1jje | 1.8 | 2,001 | BYS | A | 250 | ic50 | = | 0.0037 | uM | -8.431798 | MOAD | ic50=0.0037uM | Q79MP6 | IMP-1 METALLO BETA-LACTAMASE | O=C([O-])[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)[O-] | 340.331 | -0.0673 | 98.72 | 7 | 25 | 0 | 6 | 0.69975 |
1jjt | 1.8 | 2,001 | BDS | A | 250 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | Q79MP6 | IMP-1 METALLO BETA-LACTAMASE | O=C([O-])[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)[O-] | 384.34 | -0.3386 | 117.18 | 7 | 28 | 0 | 8 | 0.636483 |
1jjt | 1.8 | 2,001 | BDS | B | 250 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | Q79MP6 | IMP-1 METALLO BETA-LACTAMASE | O=C([O-])[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)[O-] | 384.34 | -0.3386 | 117.18 | 7 | 28 | 0 | 8 | 0.636483 |
1jk7 | 1.9 | 2,001 | OKA | A | 501 | ic50 | >= | 5,000 | nM | -5.30103 | BindingDB | IC50=>5000nM | P36873 | SERINE/THREONINE PROTEIN PHOSPHATASE PP1-GAMMA CATALYTIC SUBUNIT | C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)[O-])CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C | 804.007 | 3.8789 | 185.66 | 10 | 57 | 4 | 13 | 0.233702 |
1jkh | 2.5 | 2,001 | EFZ | A | 999 | ki | = | 30 | nM | -7.522879 | BindingDB | IC50=25nM,Ki=30nM | P04585,P04585 | HIV-1 RT, A-CHAIN,HIV-1 RT, B-CHAIN | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | 315.678 | 4.0731 | 38.33 | 0 | 21 | 1 | 2 | 0.732809 |
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