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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2o99 | 1.7 | 2,007 | GOA | A | 902 | kd | = | 0.9 | uM | -6.045757 | BioLiP | Kd=0.9+-2uM (17426033) | P16528,P16528 | Acetate operon repressor,Acetate operon repressor | O=C([O-])CO | 75.043 | -2.2714 | 60.36 | 1 | 5 | 1 | 3 | 0.381979 |
2o99 | 1.7 | 2,007 | GOA | B | 903 | kd | = | 0.9 | uM | -6.045757 | BioLiP | Kd=0.9+-2uM (17426033) | P16528,P16528 | Acetate operon repressor,Acetate operon repressor | O=C([O-])CO | 75.043 | -2.2714 | 60.36 | 1 | 5 | 1 | 3 | 0.381979 |
2o99 | 1.7 | 2,007 | GOA | C | 904 | kd | = | 0.9 | uM | -6.045757 | BioLiP | Kd=0.9+-2uM (17426033) | P16528,P16528 | Acetate operon repressor,Acetate operon repressor | O=C([O-])CO | 75.043 | -2.2714 | 60.36 | 1 | 5 | 1 | 3 | 0.381979 |
2o9i | 2.8 | 2,007 | 444 | B | 1 | ic50 | = | 40 | nM | -7.39794 | BindingDB | EC50=36nM,IC50=40nM | O75469 | Orphan nuclear receptor PXR | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
2o9i | 2.8 | 2,007 | 444 | A | 2 | ic50 | = | 40 | nM | -7.39794 | BindingDB | EC50=36nM,IC50=40nM | O75469 | Orphan nuclear receptor PXR | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
2o9r | 2.3 | 2,007 | SGC-BGC | B | 1-2 | ki | = | 21 | mM | -1.677781 | MOAD | Ki=21.0mM | P22505 | Beta-glucosidase B | OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 358.365 | -4.6806 | 180.3 | 4 | 23 | 8 | 11 | 0.241853 |
2oag | 2.3 | 2,007 | DLI | B | 4000 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P27487 | Dipeptidyl peptidase 4 | CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1 | 449.478 | 2.1787 | 90.8 | 4 | 31 | 1 | 5 | 0.616911 |
2oah | 1.8 | 2,007 | QIN | A | 902 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P56817 | Beta-secretase 1 | CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 | 508.734 | 2.7486 | 119.04 | 13 | 34 | 3 | 6 | 0.38439 |
2oax | 2.29 | 2,007 | SNL | A | 1001 | ki | = | 2.323 | nM | -8.633951 | BindingDB | IC50=11nM,Ki=2.323nM | P08235 | Mineralocorticoid receptor | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 416.583 | 4.8523 | 60.44 | 1 | 29 | 0 | 5 | 0.571846 |
2oax | 2.29 | 2,007 | SNL | B | 2001 | ki | = | 2.323 | nM | -8.633951 | BindingDB | IC50=11nM,Ki=2.323nM | P08235 | Mineralocorticoid receptor | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 416.583 | 4.8523 | 60.44 | 1 | 29 | 0 | 5 | 0.571846 |
2oax | 2.29 | 2,007 | SNL | C | 3001 | ki | = | 2.323 | nM | -8.633951 | BindingDB | IC50=11nM,Ki=2.323nM | P08235 | Mineralocorticoid receptor | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 416.583 | 4.8523 | 60.44 | 1 | 29 | 0 | 5 | 0.571846 |
2oax | 2.29 | 2,007 | SNL | D | 4001 | ki | = | 2.323 | nM | -8.633951 | BindingDB | IC50=11nM,Ki=2.323nM | P08235 | Mineralocorticoid receptor | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 416.583 | 4.8523 | 60.44 | 1 | 29 | 0 | 5 | 0.571846 |
2oax | 2.29 | 2,007 | SNL | E | 5001 | ki | = | 2.323 | nM | -8.633951 | BindingDB | IC50=11nM,Ki=2.323nM | P08235 | Mineralocorticoid receptor | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 416.583 | 4.8523 | 60.44 | 1 | 29 | 0 | 5 | 0.571846 |
2oax | 2.29 | 2,007 | SNL | F | 6001 | ki | = | 2.323 | nM | -8.633951 | BindingDB | IC50=11nM,Ki=2.323nM | P08235,P08235 | Mineralocorticoid receptor,Mineralocorticoid receptor | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 416.583 | 4.8523 | 60.44 | 1 | 29 | 0 | 5 | 0.571846 |
2oaz | 1.9 | 2,007 | I96 | A | 501 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P50579 | human Methionine Amino Peptidase 2 | CC(C)c1ccccc1Nc1nc(SCc2cccs2)n[nH]1 | 330.482 | 5.0255 | 53.6 | 6 | 22 | 2 | 5 | 0.622727 |
2ob0 | 1.8 | 2,006 | ACO | B | 201 | kd | = | 18 | nM | -7.744727 | BindingDB | Kd=18nM | Q9GZZ1,Q9GZZ1 | Human MAK3 homolog,Human MAK3 homolog | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
2ob0 | 1.8 | 2,006 | ACO | C | 201 | kd | = | 18 | nM | -7.744727 | BindingDB | Kd=18nM | Q9GZZ1 | Human MAK3 homolog | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
2ob0 | 1.8 | 2,006 | ACO | A | 201 | kd | = | 18 | nM | -7.744727 | BindingDB | Kd=18nM | Q9GZZ1,Q9GZZ1 | Human MAK3 homolog,Human MAK3 homolog | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 805.546 | -3.8434 | 374.95 | 19 | 51 | 5 | 23 | 0.067002 |
2obf | 2.3 | 2,007 | F83 | A | 2001 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 353.851 | 1.1212 | 83.01 | 4 | 23 | 3 | 3 | 0.769943 |
2obf | 2.3 | 2,007 | F83 | B | 2002 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 353.851 | 1.1212 | 83.01 | 4 | 23 | 3 | 3 | 0.769943 |
2obj | 2.5 | 2,007 | VRV | A | 400 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O | 367.202 | 4.04868 | 76.88 | 2 | 23 | 2 | 3 | 0.717536 |
2oc2 | 2.25 | 2,007 | RX3 | A | 680 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P12821 | Angiotensin-converting enzyme, somatic isoform | O=C(N[C@@H](Cc1ccccc1)[P@@](=O)([O-])[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCc1ccccc1 | 615.623 | 3.2474 | 163.48 | 12 | 44 | 3 | 7 | 0.206051 |
2ocf | 2.95 | 2,007 | EST | A | 596 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | 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 |
2od9 | 2.05 | 2,007 | NCA | A | 3721 | ic50 | = | 91,000 | nM | -4.040959 | BindingDB | IC50=91000nM | P53686 | NAD-dependent deacetylase HST2 | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
2of0 | 2.25 | 2,007 | CMZ | A | 390 | ic50 | >= | 1,000,000 | nM | -3 | BindingDB | IC50=>1000000nM | P56817 | Beta-secretase 1 | Cc1ccc(C)c(OC[C@@H](O)C[NH+]2CCOCC2)c1 | 266.361 | -0.04176 | 43.13 | 5 | 19 | 2 | 3 | 0.785704 |
2of2 | 2.0 | 2,007 | 547 | A | 201 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | c1ccc(-c2oc3nccc(NCCN4CC[NH2+]CC4)c3c2-c2ccccc2)cc1 | 399.518 | 3.4527 | 57.91 | 6 | 30 | 2 | 4 | 0.521418 |
2of4 | 2.7 | 2,007 | 979 | A | 101 | ic50 | = | 81 | nM | -7.091515 | BindingDB | IC50=81nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | c1ccc(-c2oc3ncnc(NCCN4CC[NH2+]CC4)c3c2-c2ccccc2)cc1 | 400.506 | 2.8477 | 70.8 | 6 | 30 | 2 | 5 | 0.520834 |
2off | 2.2 | 2,007 | OFF | A | 930 | ki | = | 0.46 | uM | -6.337242 | MOAD | Ki=0.46uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)[O-] | 454.387 | -0.4621 | 173.32 | 10 | 33 | 2 | 10 | 0.353043 |
2ofp | 2.3 | 2,007 | NAP | A | 304 | kd | = | 9.4 | uM | -5.026872 | MOAD | Kd=9.4uM | P0A9J4 | Ketopantoate 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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2ofp | 2.3 | 2,007 | PAF | A | 602 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | P0A9J4 | Ketopantoate reductase | CC(C)(CO)[C@@H](O)C(=O)[O-] | 147.15 | -1.8843 | 80.59 | 3 | 10 | 2 | 4 | 0.489065 |
2ofp | 2.3 | 2,007 | PAF | B | 601 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | P0A9J4 | Ketopantoate reductase | CC(C)(CO)[C@@H](O)C(=O)[O-] | 147.15 | -1.8843 | 80.59 | 3 | 10 | 2 | 4 | 0.489065 |
2ofp | 2.3 | 2,007 | NAP | B | 802 | kd | = | 9.4 | uM | -5.026872 | MOAD | Kd=9.4uM | P0A9J4 | Ketopantoate 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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2ofu | 2.0 | 2,007 | 1N9 | A | 1 | ic50 | = | 0.0006 | uM | -9.221849 | MOAD | ic50=0.0006uM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CCN(C)CC4)c(OC)c3)n2)c(OC)c1 | 687.818 | 4.80774 | 121.18 | 14 | 50 | 2 | 11 | 0.17787 |
2ofv | 2.0 | 2,007 | 242 | A | 503 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1 | 422.41 | 5.45852 | 80.9 | 3 | 31 | 2 | 4 | 0.459524 |
2ofv | 2.0 | 2,007 | 242 | B | 503 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1 | 422.41 | 5.45852 | 80.9 | 3 | 31 | 2 | 4 | 0.459524 |
2ofw | 2.05 | 2,007 | ADX | H | 1800 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252,O43252,O43252 | APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | F | 1600 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252,O43252,O43252 | APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | E | 1500 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252,O43252,O43252 | APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | G | 1700 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252 | APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | C | 1300 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252,O43252,O43252 | APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | B | 1200 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252,O43252,O43252 | APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | A | 1100 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252 | APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2ofw | 2.05 | 2,007 | ADX | D | 1400 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | O43252,O43252,O43252 | APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1,APS kinase domain of the PAPS synthetase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
2og8 | 2.3 | 2,007 | 1N8 | A | 501 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | CC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1 | 565.62 | 4.78122 | 100.45 | 9 | 41 | 4 | 5 | 0.234149 |
2og8 | 2.3 | 2,007 | 1N8 | B | 502 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | CC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1 | 565.62 | 4.78122 | 100.45 | 9 | 41 | 4 | 5 | 0.234149 |
2ogy | 2.3 | 2,007 | C2F | A | 3000 | kd | = | 33.2 | uM | -4.478862 | MOAD | Kd=33.2uM | Q46389 | 5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase | CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 457.447 | -2.9271 | 208.43 | 9 | 33 | 5 | 11 | 0.257338 |
2ogy | 2.3 | 2,007 | C2F | B | 4000 | kd | = | 33.2 | uM | -4.478862 | MOAD | Kd=33.2uM | Q46389 | 5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase | CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 457.447 | -2.9271 | 208.43 | 9 | 33 | 5 | 11 | 0.257338 |
2ogz | 2.1 | 2,007 | U1N | A | 767 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | P27487 | Dipeptidyl peptidase | C[C@H](CCc1ccc(C(N)=O)cc1)[NH2+]CC(=O)c1ccc(F)cc1 | 329.395 | 1.692 | 76.77 | 8 | 24 | 2 | 2 | 0.723185 |
2ogz | 2.1 | 2,007 | U1N | B | 767 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | P27487 | Dipeptidyl peptidase | C[C@H](CCc1ccc(C(N)=O)cc1)[NH2+]CC(=O)c1ccc(F)cc1 | 329.395 | 1.692 | 76.77 | 8 | 24 | 2 | 2 | 0.723185 |
2oh0 | 2.2 | 2,007 | 2PY | E | 351 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P00517 | cAMP-dependent protein kinase, alpha-catalytic subunit | [NH3+][C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)Cc1c[nH]c2ccccc12 | 384.463 | 3.3382 | 94.23 | 6 | 29 | 3 | 3 | 0.419021 |
2oh4 | 2.05 | 2,007 | GIG | A | 303 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | P35968 | Vascular endothelial growth factor receptor 2 | COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1 | 503.412 | 6.3354 | 117.37 | 5 | 36 | 4 | 5 | 0.237367 |
2ohk | 2.2 | 2,007 | 1SQ | A | 390 | ic50 | = | 2,000,000 | nM | -2.69897 | BindingDB | IC50=2000000nM | P56817 | Beta-secretase 1 | Nc1nccc2ccccc12 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.612085 |
2ohl | 2.65 | 2,007 | 2AQ | A | 390 | kd | = | 900,000 | nM | -3.045757 | BindingDB | IC50=800000nM,Kd=900000nM | P56817 | Beta-secretase 1 | Nc1ccc2ccccc2n1 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.612085 |
2ohm | 2.7 | 2,007 | 8AP | A | 389 | ic50 | = | 310,000 | nM | -3.508638 | BindingDB | IC50=310000nM | P56817 | Beta-secretase 1 | Nc1ncccc1NCc1ccccc1 | 199.257 | 2.2759 | 50.94 | 3 | 15 | 2 | 3 | 0.796894 |
2ohp | 2.25 | 2,007 | 6IP | A | 389 | ic50 | = | 94 | uM | -4.026872 | MOAD | ic50=94.0uM | P56817 | Beta-secretase 1 | Nc1cccc(CCc2ccc3cc[nH]c3c2)n1 | 237.306 | 2.9303 | 54.7 | 3 | 18 | 2 | 2 | 0.735505 |
2ohq | 2.1 | 2,007 | 7IP | A | 404 | ic50 | = | 25 | uM | -4.60206 | MOAD | ic50=25.0uM | P56817 | Beta-secretase 1 | COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1 | 304.393 | 4.1246 | 48.14 | 5 | 23 | 1 | 3 | 0.770894 |
2ohr | 2.25 | 2,007 | 8IP | A | 504 | ic50 | = | 100 | uM | -4 | MOAD | ic50=100.0uM | P56817 | Beta-secretase 1 | Nc1ncccc1NCc1cccc(-c2cccnc2)c1 | 276.343 | 3.3379 | 63.83 | 4 | 21 | 2 | 4 | 0.766811 |
2ohs | 2.45 | 2,007 | 9IP | A | 389 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | P56817 | Beta-secretase 1 | COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1 | 306.369 | 3.3465 | 73.06 | 5 | 23 | 2 | 5 | 0.756011 |
2oht | 2.3 | 2,007 | IP6 | A | 601 | ic50 | = | 9.1 | uM | -5.040959 | MOAD | ic50=9.1uM | P56817 | Beta-secretase 1 | Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1 | 314.392 | 4.4242 | 66.73 | 4 | 24 | 3 | 3 | 0.522014 |
2ohu | 2.35 | 2,007 | IP7 | A | 390 | ic50 | = | 4.2 | uM | -5.376751 | MOAD | ic50=4.2uM | P56817 | Beta-secretase 1 | Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1 | 421.504 | 5.3982 | 88.85 | 7 | 32 | 3 | 5 | 0.327468 |
2ohv | 2.5 | 2,007 | NHL | A | 400 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | Q9A1B7 | Glutamate Racemase | [NH3+][C@H](C[C@H](Cc1ccc2ccccc2c1)C(=O)[O-])C(=O)[O-] | 286.307 | -1.5011 | 107.9 | 6 | 21 | 1 | 4 | 0.696699 |
2oi0 | 2.0 | 2,007 | 283 | A | 1 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | P78536 | TNF- a Converting Enzyme (TACE) | CC#CCOc1ccc(S(=O)(=O)N2CC[C@H](S)C2)cc1 | 311.428 | 1.7815 | 46.61 | 4 | 20 | 1 | 4 | 0.680963 |
2oi2 | 2.5 | 2,007 | DP6 | A | 300 | kd | = | 500 | nM | -6.30103 | MOAD | Kd=500.0nM | A0A0H2UNK6 | Mevalonate kinase | C[C@@](O)(CCO[P@](=O)([O-])OP(=O)([O-])[O-])CC(=O)[O-] | 304.084 | -3.4022 | 182.14 | 8 | 18 | 1 | 10 | 0.443168 |
2oic | 2.4 | 2,007 | STU | A | 1 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | C[NH2+][C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
2oic | 2.4 | 2,007 | STU | B | 2 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | C[NH2+][C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
2oic | 2.4 | 2,007 | STU | C | 3 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | C[NH2+][C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
2oic | 2.4 | 2,007 | STU | D | 4 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | C[NH2+][C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
2oiq | 2.07 | 2,007 | STI | A | 1001 | kd | = | 42 | uM | -4.376751 | MOAD | Kd=42.0uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | 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 |
2oj9 | 2.0 | 2,007 | BMI | A | 301 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | P08069 | Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen) | Cc1cc(-n2ccnc2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c12 | 397.442 | 3.41942 | 104.28 | 5 | 30 | 3 | 6 | 0.421518 |
2ojf | 2.1 | 2,007 | 4PY | E | 1000 | ic50 | = | 110 | nM | -6.958607 | MOAD | ic50=110.0nM | P00517 | cAMP-dependent protein kinase, alpha-catalytic subunit | [NH3+][C@H](COc1cncc(C2=[NH+]CC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2[NH+]=C1 | 387.467 | -1.9835 | 102.42 | 6 | 29 | 3 | 4 | 0.526606 |
2ojg | 2.0 | 2,007 | 19A | A | 360 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P28482 | Mitogen-activated protein kinase 1 | CN(C)C(=O)c1cc(-c2n[nH]cc2-c2ccccc2)c[nH]1 | 280.331 | 2.7736 | 64.78 | 3 | 21 | 2 | 2 | 0.774476 |
2oji | 2.6 | 2,007 | 33A | A | 360 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P28482 | Mitogen-activated protein kinase 1 | O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | 376.847 | 4.6552 | 73.57 | 5 | 27 | 3 | 2 | 0.473787 |
2ojj | 2.4 | 2,007 | 82A | A | 360 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | P28482 | Mitogen-activated protein kinase 1 | O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | 459.308 | 4.9811 | 93.8 | 6 | 31 | 4 | 3 | 0.327709 |
2ojt | 1.95 | 2,007 | UBA | A | 501 | kd | = | 18 | nM | -7.744727 | BindingDB | Kd=18nM | P22756 | Glutamate receptor, ionotropic kainate 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O | 352.348 | -3.84788 | 151.9 | 6 | 24 | 1 | 9 | 0.561726 |
2ojt | 1.95 | 2,007 | UBA | B | 501 | kd | = | 18 | nM | -7.744727 | BindingDB | Kd=18nM | P22756 | Glutamate receptor, ionotropic kainate 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O | 352.348 | -3.84788 | 151.9 | 6 | 24 | 1 | 9 | 0.561726 |
2ok1 | 2.4 | 2,007 | 33A | A | 1 | ki | = | 0.55 | uM | -6.259637 | MOAD | Ki=0.55uM | P53779 | Mitogen-activated protein kinase 10 | O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | 376.847 | 4.6552 | 73.57 | 5 | 27 | 3 | 2 | 0.473787 |
2okg | 1.65 | 2,007 | G3H | B | 501 | kd | = | 63.29 | uM | -4.198665 | MOAD | Kd=63.29uM | O32253 | Central glycolytic gene regulator | O=C[C@@H](O)COP(=O)([O-])[O-] | 168.041 | -2.6085 | 109.72 | 4 | 10 | 1 | 6 | 0.363442 |
2ol4 | 2.26 | 2,007 | JPN | A | 700 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | Q9BJJ9 | Enoyl-acyl carrier reductase | Oc1cc(CCCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 373.279 | 6.6666 | 29.46 | 6 | 25 | 1 | 2 | 0.52307 |
2ol4 | 2.26 | 2,007 | JPN | B | 701 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | Q9BJJ9 | Enoyl-acyl carrier reductase | Oc1cc(CCCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 373.279 | 6.6666 | 29.46 | 6 | 25 | 1 | 2 | 0.52307 |
2olb | 1.4 | 1,996 | LYS-LYS | B | 1-3 | kd | = | 2,900 | nM | -5.537602 | MOAD | Kd=2900.0nM | P06202 | OLIGO-PEPTIDE BINDING PROTEIN | [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 405.564 | -5.447 | 208.89 | 17 | 28 | 6 | 4 | 0.130764 |
2ole | 2.4 | 2,008 | KR2 | A | 1001 | ki | = | 56.2 | nM | -7.250264 | MOAD | Ki=56.2nM | P27487 | Dipeptidyl peptidase 4 | [NH3+][C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F | 420.455 | 2.7169 | 68.26 | 5 | 30 | 1 | 2 | 0.756156 |
2ole | 2.4 | 2,008 | KR2 | B | 1002 | ki | = | 56.2 | nM | -7.250264 | MOAD | Ki=56.2nM | P27487 | Dipeptidyl peptidase 4 | [NH3+][C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F | 420.455 | 2.7169 | 68.26 | 5 | 30 | 1 | 2 | 0.756156 |
2on6 | 2.503 | 2,007 | IMH | A | 300 | ki | = | 172 | nM | -6.764472 | MOAD | Ki=172.0nM | P00491 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
2onb | 2.7 | 2,007 | 7PA | A | 319 | ki | = | 2,700 | nM | -5.568636 | BindingDB | Ki=2700nM | P04818 | Thymidylate synthetase | O=P([O-])([O-])CCCP(=O)([O-])[O-] | 200.023 | -2.7961 | 126.38 | 4 | 11 | 0 | 6 | 0.450807 |
2onc | 2.55 | 2,008 | SY1 | D | 800 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | D | 801 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | C | 800 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | B | 800 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | C | 801 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | A | 800 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | A | 801 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487,P27487 | Dipeptidyl peptidase 4,Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2onc | 2.55 | 2,008 | SY1 | B | 801 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P27487,P27487 | Dipeptidyl peptidase 4,Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2ccccc2c1=O | 360.441 | 1.52718 | 89.56 | 3 | 27 | 1 | 5 | 0.7669 |
2ony | 2.6 | 2,007 | TMJ | A | 2001 | ki | = | 210 | nM | -6.677781 | BindingDB | Ki=210nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2 | 323.825 | 1.7603 | 62.78 | 3 | 21 | 2 | 2 | 0.903811 |
2onz | 2.8 | 2,007 | TMJ | A | 2001 | ki | = | 210 | nM | -6.677781 | BindingDB | Ki=210nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2 | 323.825 | 1.7603 | 62.78 | 3 | 21 | 2 | 2 | 0.903811 |
2onz | 2.8 | 2,007 | TMJ | B | 2002 | ki | = | 210 | nM | -6.677781 | BindingDB | Ki=210nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2 | 323.825 | 1.7603 | 62.78 | 3 | 21 | 2 | 2 | 0.903811 |
2oo0 | 1.9 | 2,007 | XAP | B | 601 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P11926,P11926 | Ornithine decarboxylase,Ornithine decarboxylase | NOCCC[NH3+] | 91.134 | -1.4913 | 62.89 | 3 | 6 | 2 | 2 | 0.328076 |
2oo0 | 1.9 | 2,007 | XAP | A | 601 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P11926,P11926 | Ornithine decarboxylase,Ornithine decarboxylase | NOCCC[NH3+] | 91.134 | -1.4913 | 62.89 | 3 | 6 | 2 | 2 | 0.328076 |
2oo0 | 1.9 | 2,007 | PLP | A | 600 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | P11926,P11926 | Ornithine decarboxylase,Ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O | 245.127 | -0.74658 | 122.61 | 4 | 16 | 1 | 7 | 0.546493 |
2oo0 | 1.9 | 2,007 | PLP | B | 600 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | P11926,P11926 | Ornithine decarboxylase,Ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O | 245.127 | -0.74658 | 122.61 | 4 | 16 | 1 | 7 | 0.546493 |
2oo8 | 2.2 | 2,007 | RAJ | X | 1 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | Q02763 | Angiopoietin-1 receptor | Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 535.594 | 4.93882 | 84.24 | 9 | 39 | 3 | 5 | 0.2829 |
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