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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1qpe | 2.0 | 2,000 | PP2 | A | 1904 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P06239 | LCK KINASE | CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 | 301.781 | 3.4839 | 69.62 | 1 | 21 | 1 | 5 | 0.746762 |
1qpf | 2.5 | 1,999 | 858 | D | 308 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P62942 | PROTEIN (FK506-BINDING PROTEIN) | CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](Oc4ccc5c(ccn5CC)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 935.209 | 7.5342 | 172.29 | 9 | 67 | 2 | 13 | 0.144111 |
1qpf | 2.5 | 1,999 | 858 | A | 108 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P62942 | PROTEIN (FK506-BINDING PROTEIN) | CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5CC)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 935.209 | 7.5342 | 172.29 | 9 | 67 | 2 | 13 | 0.144111 |
1qq9 | 1.53 | 2,000 | MET | A | 903 | ki | = | 8.7 | mM | -2.060481 | MOAD | Ki=8.7mM | P80561 | AMINOPEPTIDASE | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
1qr3 | 1.6 | 2,000 | ALQ-VAL | I | 1-8 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | P00772 | Chymotrypsin-like elastase family member 1 | C/C=C1\NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O | 962.071 | 0.1512 | 314.24 | 5 | 69 | 10 | 13 | 0.08276 |
1qre | 1.46 | 1,999 | BCT | A | 215 | ki | = | 42,000,000 | nM | -1.376751 | BindingDB | Ki=42000000nM | P40881 | CARBONIC ANHYDRASE | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
1qrl | 1.85 | 1,999 | BCT | A | 215 | ki | = | 42,000,000 | nM | -1.376751 | BindingDB | Ki=42000000nM | P40881 | CARBONIC ANHYDRASE | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
1qs4 | 2.1 | 1,999 | 100 | A | 1004 | ic50 | = | 2.3 | uM | -5.638272 | MOAD | ic50=2.3uM | P12497 | PROTEIN (HIV-1 INTEGRASE (E.C.2.7.7.49)) | O=C(/C=C(\O)c1nn[nH]n1)c1c[nH]c2ccc(Cl)cc12 | 289.682 | 2.1162 | 107.55 | 3 | 20 | 3 | 5 | 0.388716 |
1qsg | 1.75 | 1,999 | TCL | A | 1302 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | B | 1305 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | C | 1308 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | D | 1311 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | E | 1314 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | F | 1317 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | G | 1320 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qsg | 1.75 | 1,999 | TCL | H | 1323 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1qti | 2.5 | 1,999 | GNT | A | 600 | ki | = | 190 | nM | -6.721246 | BindingDB | IC50=1069nM,Ki=1.9e+2nM | P04058 | ACETYLCHOLINESTERASE | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2 | 288.367 | 0.4332 | 43.13 | 1 | 21 | 2 | 3 | 0.736803 |
1qu2 | 2.2 | 1,999 | MRC | A | 1993 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P41972 | ISOLEUCYL-TRNA SYNTHETASE | C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@H](O)[C@@H]1O | 499.621 | 1.2578 | 148.88 | 16 | 35 | 3 | 9 | 0.123432 |
1qu3 | 2.9 | 1,999 | MRC | A | 993 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P41972 | ISOLEUCYL-TRNA SYNTHETASE | C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@H](O)[C@@H]1O | 499.621 | 1.2578 | 148.88 | 16 | 35 | 3 | 9 | 0.123432 |
1qxk | 2.3 | 2,003 | 429 | A | 322 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(O)c1)NC(C)=O | 517.511 | 0.0357 | 183.55 | 14 | 37 | 4 | 10 | 0.196993 |
1qxl | 2.25 | 2,004 | FR8 | A | 1001 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P56658 | Adenosine deaminase | NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1 | 473.577 | 3.9119 | 115.17 | 12 | 35 | 3 | 6 | 0.270608 |
1qxo | 2.0 | 2,003 | FMN | D | 4004 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A2Y6,P0A2Y6 | Chorismate synthase,Chorismate synthase | 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 |
1qxo | 2.0 | 2,003 | FMN | D | 4006 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A2Y6,P0A2Y6 | Chorismate synthase,Chorismate synthase | 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 |
1qxo | 2.0 | 2,003 | FMN | C | 4003 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A2Y6,P0A2Y6 | Chorismate synthase,Chorismate synthase | 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 |
1qxo | 2.0 | 2,003 | FMN | C | 4005 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A2Y6,P0A2Y6 | Chorismate synthase,Chorismate synthase | 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 |
1qxo | 2.0 | 2,003 | FMN | B | 4002 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A2Y6,P0A2Y6 | Chorismate synthase,Chorismate synthase | 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 |
1qxo | 2.0 | 2,003 | FMN | A | 4001 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P0A2Y6,P0A2Y6 | Chorismate synthase,Chorismate synthase | 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 |
1qxw | 1.67 | 2,004 | M1C | A | 3001 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P0A078 | methionyl aminopeptidase | CCCC[C@H]([NH3+])C(O)(O)C[NH2+]C1CC1 | 204.314 | -1.8062 | 84.71 | 7 | 14 | 4 | 2 | 0.368682 |
1qxy | 1.04 | 2,004 | M2C | A | 3001 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | P0A078 | methionyl aminopeptidase | CSCC[C@H]([NH3+])C(O)(O)c1ccccn1 | 229.325 | -0.4174 | 80.99 | 5 | 15 | 3 | 4 | 0.599189 |
1qxz | 1.68 | 2,004 | M3C | A | 2001 | ic50 | = | 19 | uM | -4.721246 | MOAD | ic50=19.0uM | P0A078 | methionyl aminopeptidase | CSCC[C@H]([NH3+])C(O)(O)c1nccs1 | 235.354 | -0.3559 | 80.99 | 5 | 14 | 3 | 5 | 0.609086 |
1qy1 | 1.7 | 2,004 | PRZ | A | 300 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P11588 | Major Urinary Protein | COc1nccnc1CC(C)C | 166.224 | 1.6837 | 35.01 | 3 | 12 | 0 | 3 | 0.684918 |
1qy2 | 1.75 | 2,004 | IPZ | A | 300 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P11589 | Major Urinary Protein | COc1nccnc1C(C)C | 152.197 | 1.6086 | 35.01 | 2 | 11 | 0 | 3 | 0.645356 |
1qzy | 1.6 | 2,003 | TDE | A | 500 | ic50 | ~ | 800 | nM | -6.09691 | MOAD | ic50~800.0nM | P50579 | Methionine aminopeptidase 2 | CO[C@@H](C(=O)N[C@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C | 388.461 | -1.5579 | 148.35 | 7 | 27 | 6 | 7 | 0.289025 |
1r0e | 2.25 | 2,004 | DFN | A | 702 | kd | = | 0.053 | nM | -10.275724 | BindingDB | Kd=0.053000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21 | 409.417 | 1.6497 | 103.59 | 6 | 30 | 4 | 6 | 0.463793 |
1r0e | 2.25 | 2,004 | DFN | B | 501 | kd | = | 0.053 | nM | -10.275724 | BindingDB | Kd=0.053000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21 | 409.417 | 1.6497 | 103.59 | 6 | 30 | 4 | 6 | 0.463793 |
1r0p | 1.8 | 2,003 | KSA | A | 0 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P08581 | Hepatocyte growth factor receptor | COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.481 | 3.6551 | 94.72 | 1 | 35 | 2 | 7 | 0.367167 |
1r0x | 2.2 | 2,003 | ATP | A | 1 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | P26361 | Cystic fibrosis transmembrane conductance regulator | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1r0x | 2.2 | 2,003 | ATP | B | 2 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | P26361,P26361 | Cystic fibrosis transmembrane conductance regulator,Cystic fibrosis transmembrane conductance regulator | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1r0x | 2.2 | 2,003 | ATP | C | 3 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | P26361 | Cystic fibrosis transmembrane conductance regulator | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1r0x | 2.2 | 2,003 | ATP | D | 4 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | P26361 | Cystic fibrosis transmembrane conductance regulator | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1r1h | 1.95 | 2,004 | BIR | A | 2001 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P08473 | Neprilysin | C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] | 417.422 | -0.0068 | 137 | 9 | 29 | 2 | 5 | 0.553191 |
1r1j | 2.35 | 2,004 | OIR | A | 2001 | ki | = | 2.3 | nM | -8.638272 | MOAD | Ki=2.3nM | P08473 | Neprilysin | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc1ccccc1)C(=O)[O-] | 399.492 | 0.5096 | 98.33 | 9 | 28 | 3 | 5 | 0.535302 |
1r33 | 1.8 | 2,004 | LKA | A | 1162 | ic50 | = | 0.07 | mM | -4.154902 | MOAD | ic50=0.07mM | Q24451 | putative golgi alpha-mannosidase II | [NH3+][C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 196.248 | -3.2552 | 108.56 | 1 | 12 | 5 | 5 | 0.302476 |
1r34 | 1.95 | 2,004 | LKS | A | 1102 | ic50 | = | 0.9 | mM | -3.045757 | MOAD | ic50=0.9mM | Q24451 | putative golgi alpha-mannosidase II | [NH2+]=C(Cc1ccccc1)N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 313.399 | -2.5072 | 118.54 | 4 | 21 | 6 | 5 | 0.270021 |
1r35 | 2.3 | 2,004 | I58 | A | 800 | ic50 | = | 6.09 | uM | -5.215383 | MOAD | ic50=6.09uM | P29477 | Nitric oxide synthase, inducible | CC(=[NH2+])NCC[C@@H](F)C[C@H]([NH3+])C(=O)[O-] | 206.241 | -3.7678 | 105.39 | 6 | 14 | 3 | 2 | 0.306687 |
1r35 | 2.3 | 2,004 | I58 | B | 1800 | ic50 | = | 6.09 | uM | -5.215383 | MOAD | ic50=6.09uM | P29477 | Nitric oxide synthase, inducible | CC(=[NH2+])NCC[C@@H](F)C[C@H]([NH3+])C(=O)[O-] | 206.241 | -3.7678 | 105.39 | 6 | 14 | 3 | 2 | 0.306687 |
1r37 | 2.3 | 2,004 | NAD | A | 403 | kd | = | 0.66 | uM | -6.180456 | MOAD | Kd=0.66uM | P39462,P39462 | NAD-dependent alcohol dehydrogenase,NAD-dependent alcohol 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 |
1r37 | 2.3 | 2,004 | NAD | B | 403 | kd | = | 0.66 | uM | -6.180456 | MOAD | Kd=0.66uM | P39462,P39462 | NAD-dependent alcohol dehydrogenase,NAD-dependent alcohol 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 |
1r4l | 3.0 | 2,004 | XX5 | A | 804 | ic50 | = | 0.44 | nM | -9.356547 | BindingDB | IC50=0.44nM | Q9BYF1 | angiotensin I converting enzyme 2 | CC(C)C[C@H]([NH2+][C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-] | 427.308 | -0.3728 | 114.69 | 10 | 28 | 1 | 6 | 0.555709 |
1r4w | 2.5 | 2,004 | GSH | A | 301 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P24473,P24473 | Glutathione S-transferase, mitochondrial,Glutathione S-transferase, mitochondrial | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1r4w | 2.5 | 2,004 | GSH | B | 401 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P24473,P24473 | Glutathione S-transferase, mitochondrial,Glutathione S-transferase, mitochondrial | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1r4w | 2.5 | 2,004 | GSH | C | 801 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P24473,P24473 | Glutathione S-transferase, mitochondrial,Glutathione S-transferase, mitochondrial | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1r4w | 2.5 | 2,004 | GSH | D | 901 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P24473,P24473 | Glutathione S-transferase, mitochondrial,Glutathione S-transferase, mitochondrial | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1r58 | 1.9 | 2,004 | AO5 | A | 501 | ic50 | = | 110 | nM | -6.958607 | BindingDB | IC50=110nM | P50579 | Methionine aminopeptidase 2 | CC(C)SCC[C@@H]([NH3+])[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1 | 360.887 | 0.6041 | 106.07 | 7 | 23 | 4 | 4 | 0.534193 |
1r5g | 2.0 | 2,004 | AO1 | A | 501 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | P50579 | Methionine aminopeptidase 2 | CCSCC[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12 | 347.504 | 2.1316 | 76.97 | 8 | 24 | 3 | 3 | 0.640351 |
1r5h | 2.4 | 2,004 | AO2 | A | 501 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P50579 | Methionine aminopeptidase 2 | Cc1ccc(NNC(=O)[C@@H](O)[C@H]([NH3+])CC2CCCCC2)cc1 | 306.43 | 1.37992 | 89 | 6 | 22 | 4 | 3 | 0.598669 |
1r5k | 2.7 | 2,004 | GW5 | C | 602 | ic50 | >= | 1,270 | nM | -5.896196 | BindingDB | EC50=390nM,IC50=>1270nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | CCC(=C(c1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1)c1ccccc1 | 353.441 | 4.8188 | 40.13 | 6 | 27 | 0 | 2 | 0.470794 |
1r5k | 2.7 | 2,004 | GW5 | A | 600 | ic50 | >= | 1,270 | nM | -5.896196 | BindingDB | EC50=390nM,IC50=>1270nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | CCC(=C(c1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1)c1ccccc1 | 353.441 | 4.8188 | 40.13 | 6 | 27 | 0 | 2 | 0.470794 |
1r5k | 2.7 | 2,004 | GW5 | B | 601 | ic50 | >= | 1,270 | nM | -5.896196 | BindingDB | EC50=390nM,IC50=>1270nM | P03372 | Estrogen receptor | CCC(=C(c1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1)c1ccccc1 | 353.441 | 4.8188 | 40.13 | 6 | 27 | 0 | 2 | 0.470794 |
1r5l | 1.5 | 2,003 | VIV | A | 301 | kd | = | 2.4 | nM | -8.619789 | BindingDB | Kd=2.4nM | P49638 | PROTEIN (Alpha-tocopherol transfer protein) | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 430.717 | 8.84026 | 29.46 | 12 | 31 | 1 | 2 | 0.358644 |
1r5y | 1.2 | 2,004 | DQU | A | 900 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | P28720 | Queuine tRNA-ribosyltransferase | Nc1ccc2nc(N)[nH]c(=O)c2c1 | 176.179 | 0.0875 | 97.79 | 0 | 13 | 3 | 4 | 0.495158 |
1r6n | 2.4 | 2,004 | 434 | A | 1111 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | P04015 | HPV11 REGULATORY PROTEIN E2 | Cc1ccc2c(c1)C(=O)[C@]1(O[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4csnn4)cc3)[C@H]1C(=O)[O-])C2=O | 607.451 | 4.33062 | 138.38 | 5 | 41 | 1 | 9 | 0.331159 |
1r6n | 2.4 | 2,004 | 434 | A | 1112 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | P04015 | HPV11 REGULATORY PROTEIN E2 | Cc1ccc2c(c1)C(=O)[C@]1(O[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4csnn4)cc3)[C@H]1C(=O)[O-])C2=O | 607.451 | 4.33062 | 138.38 | 5 | 41 | 1 | 9 | 0.331159 |
1r78 | 2.0 | 2,004 | FMD | A | 299 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P24941 | Cell division protein kinase 2 | COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H]([NH3+])[C@@H](C)O)c21 | 386.403 | 0.3588 | 122.22 | 4 | 28 | 5 | 4 | 0.384607 |
1ra3 | 1.8 | 1,996 | MTX | A | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1rb3 | 2.3 | 1,997 | MTX | A | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1rb3 | 2.3 | 1,997 | MTX | B | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1rbo | 2.3 | 1,997 | CAP | B | 476 | kd | = | 0.19 | pM | -12.721246 | MOAD | Kd=0.19pM | P00875 | RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE | O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 351.073 | -7.1202 | 245.66 | 9 | 21 | 3 | 13 | 0.326917 |
1rbo | 2.3 | 1,997 | CAP | E | 476 | kd | = | 0.19 | pM | -12.721246 | MOAD | Kd=0.19pM | P00875,P00875 | RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE,RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE | O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 351.073 | -7.1202 | 245.66 | 9 | 21 | 3 | 13 | 0.326917 |
1rbo | 2.3 | 1,997 | CAP | H | 476 | kd | = | 0.19 | pM | -12.721246 | MOAD | Kd=0.19pM | P00875 | RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE | O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 351.073 | -7.1202 | 245.66 | 9 | 21 | 3 | 13 | 0.326917 |
1rbo | 2.3 | 1,997 | CAP | L | 476 | kd | = | 0.19 | pM | -12.721246 | MOAD | Kd=0.19pM | P00875,P00875 | RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE,RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE | O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 351.073 | -7.1202 | 245.66 | 9 | 21 | 3 | 13 | 0.326917 |
1rbp | 2.0 | 1,991 | RTL | A | 183 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | P02753 | PLASMA RETINOL-BINDING PROTEIN PRECURSOR | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
1rd4 | 2.4 | 2,004 | L08 | C | 2328 | kd | = | 18.3 | nM | -7.737549 | MOAD | Kd=18.3nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-] | 478.574 | 4.8752 | 88.81 | 7 | 34 | 0 | 7 | 0.353321 |
1rd4 | 2.4 | 2,004 | L08 | D | 3328 | kd | = | 18.3 | nM | -7.737549 | MOAD | Kd=18.3nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-] | 478.574 | 4.8752 | 88.81 | 7 | 34 | 0 | 7 | 0.353321 |
1rd4 | 2.4 | 2,004 | L08 | A | 328 | kd | = | 18.3 | nM | -7.737549 | MOAD | Kd=18.3nM | P20701 | Integrin alpha-L | CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-] | 478.574 | 4.8752 | 88.81 | 7 | 34 | 0 | 7 | 0.353321 |
1rd4 | 2.4 | 2,004 | L08 | B | 1328 | kd | = | 18.3 | nM | -7.737549 | MOAD | Kd=18.3nM | P20701 | Integrin alpha-L | CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-] | 478.574 | 4.8752 | 88.81 | 7 | 34 | 0 | 7 | 0.353321 |
1rdi | 1.8 | 1,996 | MFU | 1 | 1 | ki | = | 8.8 | mM | -2.055517 | MOAD | Ki=8.8mM | P08661 | MANNOSE-BINDING PROTEIN-C | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
1rdi | 1.8 | 1,996 | MFU | 2 | 1 | ki | = | 8.8 | mM | -2.055517 | MOAD | Ki=8.8mM | P08661 | MANNOSE-BINDING PROTEIN-C | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
1rdk | 1.8 | 1,996 | GAL | 1 | 1 | ki | = | 114 | mM | -0.943095 | MOAD | Ki=114.0mM | P08661 | MANNOSE-BINDING PROTEIN-C | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
1rdk | 1.8 | 1,996 | GAL | 2 | 1 | ki | = | 114 | mM | -0.943095 | MOAD | Ki=114.0mM | P08661 | MANNOSE-BINDING PROTEIN-C | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
1rdn | 1.8 | 1,996 | NDG | 1 | 1 | ki | = | 14.4 | mM | -1.841638 | MOAD | Ki=14.4mM | P08661 | MANNOSE-BINDING PROTEIN-C | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1rdn | 1.8 | 1,996 | NDG | 2 | 1 | ki | = | 14.4 | mM | -1.841638 | MOAD | Ki=14.4mM | P08661 | MANNOSE-BINDING PROTEIN-C | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1rdt | 2.4 | 2,004 | L79 | A | 463 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC1(C)CCC(C)(C)c2cc([C@@H]3CCCc4oc(/C=C/C(=O)[O-])cc43)ccc21 | 377.504 | 4.8599 | 53.27 | 3 | 28 | 0 | 3 | 0.717911 |
1rdz | 2.05 | 1,997 | AMP | A | 339 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | FRUCTOSE 1,6-BISPHOSPHATASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1rdz | 2.05 | 1,997 | AMP | B | 339 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | FRUCTOSE 1,6-BISPHOSPHATASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1re8 | 2.1 | 2,004 | BD2 | A | 351 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P05132 | cAMP-dependent protein kinase, alpha-catalytic subunit | O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1 | 475.521 | 2.01 | 129.54 | 6 | 35 | 4 | 6 | 0.318859 |
1re9 | 1.45 | 2,004 | DSO | A | 601 | kd | ~ | 0.02 | uM | -7.69897 | MOAD | Kd~0.02uM | P00183 | Cytochrome P450-cam | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCNC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cccc12 | 539.786 | 5.8573 | 78.51 | 13 | 38 | 2 | 4 | 0.312773 |
1rej | 2.2 | 2,004 | B1L | A | 351 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P05132 | cAMP-dependent protein kinase, alpha-catalytic subunit | O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1 | 371.413 | 0.779 | 112.47 | 4 | 27 | 4 | 5 | 0.593522 |
1rek | 2.3 | 2,004 | B8L | A | 351 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | P05132 | cAMP-dependent protein kinase, alpha-catalytic subunit | CC[C@H](C)c1cc(C(=O)N[C@@H]2C[NH2+]CCC[C@H]2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3O)cc2)ccc1O | 561.655 | 3.5321 | 138.77 | 9 | 41 | 4 | 7 | 0.231573 |
1rg7 | 2.0 | 1,997 | MTX | A | 161 | kd | = | 0.7 | nM | -9.154902 | MOAD | Kd=0.7nM | P0ABQ4 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1rgk | 1.87 | 1,993 | 2AM | A | 105 | kd | = | 49.1 | uM | -4.308919 | MOAD | Kd=49.1uM | P00651 | RIBONUCLEASE T1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1rgl | 2.0 | 1,993 | 2GP | A | 105 | kd | = | 37 | uM | -4.431798 | MOAD | Kd=37.0uM | P00651 | RIBONUCLEASE T1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
1rh3 | 2.4 | 1,997 | MTX | A | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1riw | 2.04 | 2,004 | OSC | C | 1001 | ic50 | = | 28 | nM | -7.552842 | MOAD | ic50=28.0nM | P00734,P00734,P00734 | thrombin light chain,thrombin heavy chain, C,thrombin heavy chain, B | NC(=[NH2+])N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)Cc2ccccc2)C1 | 617.771 | -0.7299 | 173.82 | 11 | 45 | 6 | 5 | 0.109549 |
1rjk | 1.99 | 2,004 | VDZ | A | 500 | ki | = | 0.1 | nM | -10 | BindingDB | Ki=0.1nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.486432 |
1rk3 | 2.2 | 2,004 | VDX | A | 500 | kd | = | 0.37 | nM | -9.431798 | MOAD | Kd=0.37nM | 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 |
1rkp | 2.05 | 2,004 | IBM | A | 201 | ki | = | 8,500 | nM | -5.070581 | BindingDB | Ki=8500nM,IC50=2100nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
1rl4 | 2.18 | 2,003 | BL5 | A | 501 | ic50 | = | 130 | nM | -6.886057 | MOAD | ic50=130.0nM | Q8I372 | formylmethionine deformylase | CCCC[C@@H](CN[NH2+]C[C@H](CCCC)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1 | 697.99 | 1.7386 | 200.32 | 27 | 50 | 8 | 5 | 0.039878 |
1rl4 | 2.18 | 2,003 | BL5 | B | 1501 | ic50 | = | 130 | nM | -6.886057 | MOAD | ic50=130.0nM | Q8I372 | formylmethionine deformylase | CCCC[C@@H](CN[NH2+]C[C@H](CCCC)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1 | 697.99 | 1.7386 | 200.32 | 27 | 50 | 8 | 5 | 0.039878 |
1rm0 | 2.05 | 2,004 | D6P | A | 1520 | ki | = | 0.67 | uM | -6.173925 | MOAD | Ki=0.67uM | P11986,P11986 | myo-inositol-phosphate synthase,myo-inositol-phosphate synthase | O=P([O-])([O-])/C=C/[C@@H](O)[C@@H](O)[C@H](O)CCO | 240.148 | -3.1211 | 144.11 | 6 | 15 | 4 | 7 | 0.359224 |
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