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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2fke | 1.72 | 1,994 | FK5 | A | 108 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.200000nM,EC50=0.900000nM,Ki=0.40nM,IC50=2.3nM | P62942 | FK506 BINDING PROTEIN | C=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](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 804.031 | 4.639 | 178.36 | 7 | 57 | 3 | 12 | 0.184956 |
2fkf | 2.0 | 2,006 | G16 | A | 465 | kd | = | 1.2 | mM | -2.920819 | MOAD | Kd=1.2mM | P26276 | Phosphomannomutase/phosphoglucomutase | O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O | 336.082 | -5.5154 | 214.76 | 5 | 20 | 3 | 12 | 0.40056 |
2fky | 2.3 | 2,006 | N2T | A | 604 | ic50 | = | 2.6 | nM | -8.585027 | MOAD | ic50=2.6nM | P52732 | Kinesin-like protein KIF11 | CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1 | 398.477 | 3.1827 | 40.16 | 3 | 29 | 1 | 1 | 0.8477 |
2fky | 2.3 | 2,006 | N2T | B | 605 | ic50 | = | 2.6 | nM | -8.585027 | MOAD | ic50=2.6nM | P52732 | Kinesin-like protein KIF11 | CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1 | 398.477 | 3.1827 | 40.16 | 3 | 29 | 1 | 1 | 0.8477 |
2fl2 | 2.5 | 2,006 | N4T | A | 604 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P52732 | Kinesin-like protein KIF11 | [NH3+][C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1 | 355.408 | 2.9522 | 47.95 | 4 | 26 | 1 | 1 | 0.900635 |
2fl2 | 2.5 | 2,006 | N4T | B | 605 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P52732 | Kinesin-like protein KIF11 | [NH3+][C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1 | 355.408 | 2.9522 | 47.95 | 4 | 26 | 1 | 1 | 0.900635 |
2fl6 | 2.5 | 2,006 | N5T | A | 604 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P52732 | Kinesin-like protein KIF11 | CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1 | 328.362 | 4.0867 | 23.55 | 2 | 24 | 0 | 1 | 0.814469 |
2fl6 | 2.5 | 2,006 | N5T | B | 605 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P52732 | Kinesin-like protein KIF11 | CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1 | 328.362 | 4.0867 | 23.55 | 2 | 24 | 0 | 1 | 0.814469 |
2fle | 1.9 | 2,007 | AI | B | 845 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | Q9J2R0,Q9J2R0 | pol protein,pol protein | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 801.046 | 4.4133 | 189.12 | 19 | 58 | 6 | 8 | 0.102856 |
2flh | 1.2 | 2,006 | ZEA | A | 708 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8,A0A1S3THR8 | cytokinin-specific binding protein,cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | D | 706 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8 | cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | D | 707 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8 | cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | A | 701 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8,A0A1S3THR8 | cytokinin-specific binding protein,cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | C | 705 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8 | cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | B | 703 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8 | cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | A | 702 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8 | cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | B | 704 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8,A0A1S3THR8 | cytokinin-specific binding protein,cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flh | 1.2 | 2,006 | ZEA | C | 709 | kd | = | 106 | uM | -3.974694 | MOAD | Kd=106.0uM | A0A1S3THR8 | cytokinin-specific binding protein | C/C(=C\CNc1ncnc2[nH]cnc12)CO | 219.248 | 0.7034 | 86.72 | 4 | 16 | 3 | 5 | 0.658919 |
2flr | 2.35 | 2,007 | 7NH | H | 258 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1 | 358.401 | 3.7708 | 104.03 | 4 | 27 | 4 | 3 | 0.446211 |
2fm0 | 2.0 | 2,006 | M98 | A | 601 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm0 | 2.0 | 2,006 | M98 | B | 602 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm0 | 2.0 | 2,006 | M98 | C | 603 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm0 | 2.0 | 2,006 | M98 | D | 604 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm5 | 2.03 | 2,006 | M99 | A | 601 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm5 | 2.03 | 2,006 | M99 | B | 602 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm5 | 2.03 | 2,006 | M99 | C | 603 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fm5 | 2.03 | 2,006 | M99 | D | 604 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 | 570.458 | 5.6059 | 78.52 | 9 | 38 | 1 | 6 | 0.205828 |
2fmb | 1.8 | 1,999 | LP1 | A | 201 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q66729 | EQUINE INFECTIOUS ANEMIA VIRUS PROTEASE | CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O | 794.994 | 3.5705 | 208.82 | 20 | 58 | 7 | 7 | 0.070726 |
2fme | 2.1 | 2,006 | 3QC | B | 370 | ic50 | = | 104 | nM | -6.982967 | MOAD | ic50=104.0nM | P52732 | Kinesin-like protein KIF11 | Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1 | 324.424 | 3.63814 | 43.78 | 1 | 24 | 1 | 2 | 0.870192 |
2fme | 2.1 | 2,006 | 3QC | A | 370 | ic50 | = | 104 | nM | -6.982967 | MOAD | ic50=104.0nM | P52732 | Kinesin-like protein KIF11 | Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1 | 324.424 | 3.63814 | 43.78 | 1 | 24 | 1 | 2 | 0.870192 |
2fmn | 2.05 | 2,006 | 4HF | A | 495 | ki | ~ | 20 | uM | -4.69897 | MOAD | Ki~20.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2 | 447.473 | -1.991 | 193.16 | 9 | 31 | 4 | 10 | 0.336492 |
2fmn | 2.05 | 2,006 | 4HF | B | 496 | ki | ~ | 20 | uM | -4.69897 | MOAD | Ki~20.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2 | 447.473 | -1.991 | 193.16 | 9 | 31 | 4 | 10 | 0.336492 |
2fmn | 2.05 | 2,006 | 4HF | C | 497 | ki | ~ | 20 | uM | -4.69897 | MOAD | Ki~20.0uM | P0AEZ1 | 5,10-methylenetetrahydrofolate reductase | Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2 | 447.473 | -1.991 | 193.16 | 9 | 31 | 4 | 10 | 0.336492 |
2fmz | 1.6 | 2,006 | DPN | A | 300 | ki | = | 35 | nM | -7.455932 | MOAD | Ki=35.0nM | P00918 | Carbonic anhydrase 2 | [NH3+][C@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
2fnn | 1.8 | 2,006 | 4MZ | A | 264 | ki | = | 200 | mM | -0.69897 | MOAD | Ki=200.0mM | P00918 | Carbonic Anhydrase 2 | Cc1c[nH]cn1 | 82.106 | 0.71812 | 28.68 | 0 | 6 | 1 | 1 | 0.490447 |
2fo0 | 2.27 | 2,006 | P16 | A | 702 | ic50 | = | 2.8 | nM | -8.552842 | BindingDB | IC50=2.8nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 (1B ISOFORM) | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21 | 427.291 | 4.5382 | 80.04 | 4 | 29 | 2 | 6 | 0.500125 |
2foi | 2.5 | 2,007 | JPA | A | 500 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | C6KSZ2,C6KSZ2 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Cc1ccccc1-c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | 345.225 | 6.46672 | 29.46 | 3 | 23 | 1 | 2 | 0.589632 |
2foi | 2.5 | 2,007 | JPA | B | 501 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | C6KSZ2,C6KSZ2 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Cc1ccccc1-c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | 345.225 | 6.46672 | 29.46 | 3 | 23 | 1 | 2 | 0.589632 |
2fpt | 2.4 | 2,007 | ILB | A | 405 | ic50 | = | 33 | nM | -7.481486 | MOAD | ic50=33.0nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | O=C([O-])C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1 | 426.317 | 3.6993 | 78.46 | 5 | 30 | 1 | 4 | 0.740068 |
2fpv | 1.8 | 2,007 | ILC | A | 405 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | COc1cccc(-c2ccc(NC(=O)c3ccsc3C(=O)[O-])c(F)c2)c1 | 370.381 | 3.1786 | 78.46 | 5 | 26 | 1 | 5 | 0.748195 |
2fpy | 2.0 | 2,007 | ILF | A | 407 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial precursor | O=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)[O-] | 442.341 | 4.2077 | 78.46 | 5 | 30 | 1 | 5 | 0.600945 |
2fpz | 2.0 | 2,006 | 270 | A | 1000 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P20231,P20231 | Tryptase beta-2,Tryptase beta-2 | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
2fpz | 2.0 | 2,006 | 270 | B | 1001 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P20231 | Tryptase beta-2 | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
2fpz | 2.0 | 2,006 | 270 | C | 1002 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P20231,P20231 | Tryptase beta-2,Tryptase beta-2 | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
2fpz | 2.0 | 2,006 | 270 | D | 1003 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P20231,P20231 | Tryptase beta-2,Tryptase beta-2 | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
2fqi | 1.95 | 2,007 | ILH | A | 600 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | O=C([O-])C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CC1 | 460.281 | 3.7535 | 78.46 | 5 | 32 | 1 | 4 | 0.544844 |
2fqo | 1.87 | 2,006 | HYI | A | 703 | ki | = | 0.37 | uM | -6.431798 | MOAD | Ki=0.37uM | O34667 | S-ribosylhomocysteine lyase | [NH3+][C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)[O-] | 268.291 | -4.3027 | 157.56 | 8 | 17 | 5 | 7 | 0.169111 |
2fqt | 1.79 | 2,006 | H1D | A | 4398 | ki | = | 0.72 | uM | -6.142668 | MOAD | Ki=0.72uM | O34667 | S-ribosylhomocysteine lyase | [NH3+][C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)[O-] | 268.291 | -4.3027 | 157.56 | 8 | 17 | 5 | 7 | 0.169111 |
2fqw | 1.71 | 2,006 | NOS | A | 400 | kd | = | 210 | nM | -6.677781 | MOAD | Kd=210.0nM | P29724 | Membrane lipoprotein tmpC | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 268.229 | -2.2689 | 133.49 | 2 | 19 | 4 | 8 | 0.482295 |
2fqx | 1.7 | 2,006 | GMP | A | 400 | kd | = | 71 | nM | -7.148742 | MOAD | Kd=71.0nM | P29724 | Membrane lipoprotein tmpC | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 283.244 | -2.6867 | 159.51 | 2 | 20 | 5 | 9 | 0.398137 |
2fqy | 1.9 | 2,006 | ADN | A | 400 | kd | = | 270 | nM | -6.568636 | MOAD | Kd=270.0nM | P29724 | Membrane lipoprotein tmpC | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2fr3 | 1.48 | 2,006 | REA | A | 300 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P29373 | Cellular retinoic acid binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
2fs4 | 2.2 | 2,006 | PZ1 | B | 805 | ic50 | = | 37 | nM | -7.431798 | MOAD | ic50=37.0nM | P00797 | Renin | COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COC2=C[C@@H]3C(=CC=CN3CCCO)C=C2)cc1 | 588.725 | 2.9365 | 97.31 | 15 | 43 | 2 | 7 | 0.30905 |
2fsv | 2.3 | 2,006 | NAD | A | 600 | kd | ~ | 20 | uM | -4.69897 | MOAD | Kd~20.0uM | Q2RSB2,Q2RSB2 | NAD(P) transhydrogenase subunit alpha part 1,NAD(P) transhydrogenase subunit alpha part 1 | 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 |
2fsz | 2.2 | 2,006 | OHT | B | 102 | ki | = | 0.16 | nM | -9.79588 | BindingDB | IC50=20nM,Ki=0.16nM,EC50=32nM | Q92731 | Estrogen receptor beta | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2fsz | 2.2 | 2,006 | OHT | A | 101 | ki | = | 0.16 | nM | -9.79588 | BindingDB | IC50=20nM,Ki=0.16nM,EC50=32nM | Q92731 | Estrogen receptor beta | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2fu8 | 1.8 | 2,007 | MCO | A | 1410 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | P52700 | Metallo-beta-lactamase L1 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
2fu8 | 1.8 | 2,007 | MCO | B | 2410 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | P52700 | Metallo-beta-lactamase L1 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
2fv5 | 2.1 | 2,006 | 541 | B | 2 | ki | ~ | 0.033 | nM | -10.481486 | MOAD | Ki~0.033nM | P78536 | ADAM 17 | Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 | 433.508 | 3.50612 | 91.76 | 6 | 32 | 2 | 5 | 0.458562 |
2fv5 | 2.1 | 2,006 | 541 | A | 1 | ki | ~ | 0.033 | nM | -10.481486 | MOAD | Ki~0.033nM | P78536 | ADAM 17 | Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 | 433.508 | 3.50612 | 91.76 | 6 | 32 | 2 | 5 | 0.458562 |
2fv9 | 2.02 | 2,006 | 002 | B | 2 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | P78536 | ADAM 17 | CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] | 448.54 | 0.5525 | 147.66 | 13 | 32 | 4 | 6 | 0.255897 |
2fvc | 2.0 | 2,007 | 888 | A | 901 | ic50 | = | 32 | nM | -7.49485 | MOAD | ic50=32.0nM | Q99AU2 | polyprotein | CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 | 411.483 | 3.3142 | 100.76 | 4 | 29 | 2 | 6 | 0.685925 |
2fvc | 2.0 | 2,007 | 888 | B | 902 | ic50 | = | 32 | nM | -7.49485 | MOAD | ic50=32.0nM | Q99AU2 | polyprotein | CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 | 411.483 | 3.3142 | 100.76 | 4 | 29 | 2 | 6 | 0.685925 |
2fvd | 1.85 | 2,006 | LIA | A | 299 | ki | = | 0.003 | uM | -8.522879 | MOAD | Ki=0.003uM | P24941 | Cell division protein kinase 2 | COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N | 441.46 | 1.4125 | 127.51 | 6 | 30 | 2 | 8 | 0.644437 |
2fw3 | 2.5 | 2,007 | BUI | A | 900 | ic50 | = | 380 | nM | -6.420216 | BindingDB | IC50=380nM | P18886 | Carnitine O-palmitoyltransferase II, mitochondrial | CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C | 399.62 | 3.2015 | 81.26 | 18 | 28 | 2 | 3 | 0.274253 |
2fw4 | 2.0 | 2,006 | HIS | A | 500 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | P00915 | Carbonic anhydrase 1 | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2fw4 | 2.0 | 2,006 | HIS | B | 501 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | P00915 | Carbonic anhydrase 1 | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2fw6 | 1.85 | 2,006 | CIT | B | 1002 | kd | = | 1.2 | mM | -2.920819 | MOAD | Kd=1.2mM | Q2QJL3 | N5-carboxyaminoimidazole ribonucleotide mutase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
2fwp | 1.85 | 2,006 | ICR | A | 1001 | kd | = | 0.78 | uM | -6.107905 | MOAD | Kd=0.78uM | Q2QJL3 | N5-carboxyaminoimidazole ribonucleotide mutase | [NH2+]=C1[C@H](C(=O)[O-])[NH+]=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 338.189 | -9.021 | 205.04 | 5 | 22 | 4 | 9 | 0.348043 |
2fwy | 2.1 | 2,006 | H64 | A | 1001 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | P07900 | Heat shock protein HSP 90-alpha | CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21 | 466.385 | 2.4128 | 104.69 | 7 | 28 | 2 | 8 | 0.515606 |
2fwz | 2.1 | 2,006 | H71 | A | 1001 | ic50 | = | 50 | nM | -7.30103 | MOAD | ic50=50.0nM | P07900 | Heat shock protein HSP 90-alpha | CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21 | 513.385 | 2.2549 | 104.69 | 7 | 28 | 2 | 8 | 0.369073 |
2fx6 | 1.57 | 2,006 | 270 | A | 246 | ki | = | 200 | uM | -3.69897 | MOAD | Ki=200.0uM | P00760 | Trypsin | [NH3+]C1N=c2ccccc2=N1 | 134.162 | -1.5351 | 52.36 | 0 | 10 | 1 | 2 | 0.447151 |
2fxd | 1.6 | 2,007 | DR7 | A | 102 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | Q90HG9,Q90HG9 | pol protein,pol protein | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
2fxs | 2.0 | 2,007 | RDA | A | 1001 | kd | = | 0.87 | uM | -6.060481 | MOAD | Kd=0.87uM | P02829 | ATP-dependent molecular chaperone HSP82 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O | 411.794 | 2.5289 | 145.55 | 6 | 28 | 5 | 8 | 0.276707 |
2fxu | 1.35 | 2,006 | BID | A | 402 | kd | = | 7 | nM | -8.154902 | MOAD | Kd=7.0nM | P68135 | Actin, alpha skeletal muscle | C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O3)CC[C@@H]2C)O1 | 704.99 | 5.929 | 143.42 | 18 | 50 | 4 | 8 | 0.078176 |
2fxv | 2.05 | 2,006 | 5GP | A | 200 | kd | = | 4.5 | uM | -5.346787 | MOAD | Kd=4.5uM | P42085,P42085 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
2fxv | 2.05 | 2,006 | 5GP | B | 201 | kd | = | 4.5 | uM | -5.346787 | MOAD | Kd=4.5uM | P42085,P42085 | Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
2fy4 | 2.3 | 2,006 | COA | A | 2000 | ki | = | 75,000 | nM | -4.124939 | BindingDB | Ki=75000nM | P28329 | Choline O-acetyltransferase | 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 |
2fyt | 2.0 | 2,006 | SAH | A | 549 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | O60678 | Protein arginine N-methyltransferase 3 | 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 |
2fyv | 1.9 | 2,006 | W72 | A | 2000 | ic50 | = | 0.3 | mM | -3.522879 | MOAD | ic50=0.3mM | Q24451 | putative golgi alpha-mannosidase II | O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1C[C@@H](O)[C@H](O)[C@H]1CO | 311.287 | -7.8389 | 186.18 | 7 | 21 | 8 | 9 | 0.225816 |
2fz8 | 1.48 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2fz9 | 1.6 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2fzb | 1.5 | 2,006 | TOL | A | 800 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | P15121 | aldose reductase | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
2fzb | 1.5 | 2,006 | TOL | A | 600 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | P15121 | aldose reductase | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
2fzb | 1.5 | 2,006 | TOL | A | 700 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | P15121 | aldose reductase | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
2fzc | 2.1 | 2,006 | EOP | A | 811 | ki | = | 1,900 | uM | -2.721246 | MOAD | Ki=1900.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | O=C(CP(=O)([O-])[O-])NCCNC(=O)CP(=O)([O-])[O-] | 300.1 | -4.9538 | 184.58 | 7 | 18 | 2 | 8 | 0.345413 |
2fzc | 2.1 | 2,006 | EOP | C | 812 | ki | = | 1,900 | uM | -2.721246 | MOAD | Ki=1900.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | O=C(CP(=O)([O-])[O-])NCCNC(=O)CP(=O)([O-])[O-] | 300.1 | -4.9538 | 184.58 | 7 | 18 | 2 | 8 | 0.345413 |
2fzd | 1.08 | 2,006 | TOL | A | 317 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | P15121 | aldose reductase | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
2fzg | 2.25 | 2,006 | EOB | A | 611 | ki | = | 420 | uM | -3.376751 | MOAD | Ki=420.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | O=C(CP(=O)([O-])[O-])Nc1cccc(NC(=O)CP(=O)([O-])[O-])c1 | 348.144 | -2.609 | 184.58 | 6 | 22 | 2 | 8 | 0.523455 |
2fzg | 2.25 | 2,006 | EOB | C | 612 | ki | = | 420 | uM | -3.376751 | MOAD | Ki=420.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | O=C(CP(=O)([O-])[O-])Nc1cccc(NC(=O)CP(=O)([O-])[O-])c1 | 348.144 | -2.609 | 184.58 | 6 | 22 | 2 | 8 | 0.523455 |
2fzh | 2.1 | 2,006 | DH1 | A | 208 | ic50 | = | 0.049 | nM | -10.309804 | MOAD | ic50=0.049nM | P16184 | Dihydrofolate reductase | COc1ccc(OCCCCC(=O)[O-])cc1Cc1cnc(N)nc1N | 345.379 | 0.5394 | 136.41 | 9 | 25 | 2 | 8 | 0.628311 |
2fzk | 2.5 | 2,006 | EOZ | C | 612 | ki | = | 310 | uM | -3.508638 | MOAD | Ki=310.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | O=C(CP(=O)([O-])[O-])Nc1cc(NC(=O)CP(=O)([O-])[O-])cc(C(=O)[O-])c1 | 391.145 | -4.2455 | 224.71 | 7 | 25 | 2 | 10 | 0.425487 |
2fzk | 2.5 | 2,006 | EOZ | A | 611 | ki | = | 310 | uM | -3.508638 | MOAD | Ki=310.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | O=C(CP(=O)([O-])[O-])Nc1cc(NC(=O)CP(=O)([O-])[O-])cc(C(=O)[O-])c1 | 391.145 | -4.2455 | 224.71 | 7 | 25 | 2 | 10 | 0.425487 |
2fzw | 1.84 | 2,006 | NAD | A | 1377 | kd | = | 0.076 | uM | -7.119186 | MOAD | Kd=0.076uM | P11766,P11766 | Alcohol dehydrogenase class III chi chain,Alcohol dehydrogenase class III chi chain | 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 |
2fzw | 1.84 | 2,006 | NAD | B | 2377 | kd | = | 0.076 | uM | -7.119186 | MOAD | Kd=0.076uM | P11766,P11766 | Alcohol dehydrogenase class III chi chain,Alcohol dehydrogenase class III chi chain | 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 |
2fzz | 2.2 | 2,006 | 5QC | A | 1 | ki | = | 30 | pM | -10.522879 | MOAD | Ki=30.0pM | P00742,P00742 | Coagulation factor X,Coagulation factor X | Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12 | 589.598 | 3.6339 | 114.85 | 5 | 43 | 3 | 7 | 0.28862 |
2g00 | 2.1 | 2,006 | 4QC | A | 711 | ki | = | 0.18 | nM | -9.744727 | MOAD | Ki=0.18nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1 | 534.562 | 3.5044 | 85.66 | 6 | 39 | 2 | 4 | 0.397237 |
2g01 | 3.5 | 2,006 | 73Q | A | 901 | ic50 | = | 1,220 | nM | -5.91364 | BindingDB | IC50=1220nM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-jun-amino-terminal kinase-interacting protein 1 | Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O | 263.684 | 2.08732 | 60.05 | 0 | 18 | 1 | 5 | 0.631952 |
2g01 | 3.5 | 2,006 | 73Q | B | 1001 | ic50 | = | 1,220 | nM | -5.91364 | BindingDB | IC50=1220nM | Q9UQF2,P45983 | C-jun-amino-terminal kinase-interacting protein 1,Mitogen-activated protein kinase 8 | Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O | 263.684 | 2.08732 | 60.05 | 0 | 18 | 1 | 5 | 0.631952 |
2g0g | 2.54 | 2,006 | SP0 | A | 101 | ic50 | = | 512 | nM | -6.29073 | BindingDB | IC50=512nM,EC50=1750nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1 | 417.462 | 4.6798 | 63.99 | 5 | 28 | 1 | 5 | 0.512852 |
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