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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2ooh | 1.85 | 2,007 | OX3 | B | 200 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C(O/N=C\c1ccc(O)cc1)C1CCCCC1 | 247.294 | 2.8496 | 58.89 | 3 | 18 | 1 | 4 | 0.507313 |
2ooh | 1.85 | 2,007 | OX3 | C | 200 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1 | 247.294 | 2.8496 | 58.89 | 3 | 18 | 1 | 4 | 0.507313 |
2oos | 2.1 | 2,007 | JPJ | A | 500 | ic50 | = | 76 | nM | -7.119186 | MOAD | ic50=76.0nM | Q9BJJ9 | Enoyl-acyl carrier reductase | Oc1cc(CCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 359.252 | 6.2765 | 29.46 | 5 | 24 | 1 | 2 | 0.58118 |
2oos | 2.1 | 2,007 | JPJ | B | 500 | ic50 | = | 76 | nM | -7.119186 | MOAD | ic50=76.0nM | Q9BJJ9 | Enoyl-acyl carrier reductase | Oc1cc(CCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 359.252 | 6.2765 | 29.46 | 5 | 24 | 1 | 2 | 0.58118 |
2opb | 2.8 | 2,007 | F21 | A | 4001 | ki | = | 1,200 | nM | -5.920819 | BindingDB | Ki=1200nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(c1ccc2c(c1)C[NH2+][C@@H](CF)C2)N1CCSCC1 | 331.458 | 0.3817 | 53.99 | 3 | 21 | 1 | 3 | 0.871301 |
2opb | 2.8 | 2,007 | F21 | B | 4002 | ki | = | 1,200 | nM | -5.920819 | BindingDB | Ki=1200nM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | O=S(=O)(c1ccc2c(c1)C[NH2+][C@@H](CF)C2)N1CCSCC1 | 331.458 | 0.3817 | 53.99 | 3 | 21 | 1 | 3 | 0.871301 |
2oph | 2.4 | 2,007 | 277 | A | 1001 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | P27487 | Dipeptidyl peptidase 4 soluble form | CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)CC1 | 328.452 | 0.8405 | 68.26 | 4 | 23 | 1 | 2 | 0.830817 |
2oph | 2.4 | 2,007 | 277 | B | 1002 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | P27487 | Dipeptidyl peptidase 4 soluble form | CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)CC1 | 328.452 | 0.8405 | 68.26 | 4 | 23 | 1 | 2 | 0.830817 |
2opn | 2.7 | 2,007 | SUF | A | 901 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | P14324 | Farnesyl pyrophosphate synthetase (FPP synthetase) (FPS) (Farnesyl diphosphate synthetase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1); Geranyltranstransferase (EC 2.5.1.10)] | C[SH](C)CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 264.132 | -3.2793 | 146.61 | 4 | 14 | 2 | 7 | 0.399354 |
2oqi | 2.8 | 2,007 | GGO | B | 901 | ki | = | 3.2 | nM | -8.49485 | BindingDB | Ki=3.2nM | P27487 | Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) | [NH3+][C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F | 393.385 | 2.0017 | 66.41 | 4 | 28 | 1 | 3 | 0.808495 |
2oqv | 2.8 | 2,007 | MA9 | A | 901 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4.0nM | P27487 | Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1 | 463.505 | 2.5688 | 90.8 | 4 | 32 | 1 | 5 | 0.600923 |
2or4 | 1.62 | 2,007 | QUS | A | 1801 | ic50 | = | 9.5 | uM | -5.022276 | MOAD | ic50=9.5uM | Q04609 | Glutamate carboxypeptidase 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
2ork | 1.89 | 2,007 | IPD | B | 995 | ic50 | = | 1.4 | mM | -2.853872 | MOAD | ic50=1.4mM | P35247 | Pulmonary surfactant-associated protein D | O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O | 258.119 | -4.9816 | 173.57 | 2 | 16 | 5 | 9 | 0.303597 |
2ork | 1.89 | 2,007 | IPD | C | 995 | ic50 | = | 1.4 | mM | -2.853872 | MOAD | ic50=1.4mM | P35247 | Pulmonary surfactant-associated protein D | O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O | 258.119 | -4.9816 | 173.57 | 2 | 16 | 5 | 9 | 0.303597 |
2osc | 2.8 | 2,007 | MUH | A | 50 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | Q02763 | Angiopoietin-1 receptor | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 449.436 | 5.86172 | 79.8 | 5 | 33 | 2 | 5 | 0.398881 |
2osf | 1.6 | 2,008 | TH0 | A | 263 | ki | = | 148 | uM | -3.829738 | MOAD | Ki=148.0uM | P00918 | Carbonic anhydrase 2 | Oc1ccc([S-])c(O)c1 | 141.171 | 1.0036 | 40.46 | 0 | 9 | 2 | 3 | 0.529467 |
2osm | 1.6 | 2,008 | HTS | A | 263 | ki | = | 1.05 | uM | -5.978811 | MOAD | Ki=1.05uM | P00918 | Carbonic anhydrase 2 | Oc1ccccc1[S-] | 125.172 | 1.298 | 20.23 | 0 | 8 | 1 | 2 | 0.527228 |
2ot1 | 2.05 | 2,007 | N3P | A | 3001 | ki | ~ | 0.1 | mM | -4 | MOAD | Ki~0.1mM | P00883 | Fructose-bisphosphate aldolase A | O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)([O-])[O-] | 375.704 | 2.953 | 101.52 | 4 | 25 | 1 | 5 | 0.706269 |
2ot1 | 2.05 | 2,007 | N3P | B | 3002 | ki | ~ | 0.1 | mM | -4 | MOAD | Ki~0.1mM | P00883 | Fructose-bisphosphate aldolase A | O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)([O-])[O-] | 375.704 | 2.953 | 101.52 | 4 | 25 | 1 | 5 | 0.706269 |
2ot1 | 2.05 | 2,007 | N3P | C | 3003 | ki | ~ | 0.1 | mM | -4 | MOAD | Ki~0.1mM | P00883 | Fructose-bisphosphate aldolase A | O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)([O-])[O-] | 375.704 | 2.953 | 101.52 | 4 | 25 | 1 | 5 | 0.706269 |
2ot1 | 2.05 | 2,007 | N3P | D | 3004 | ki | ~ | 0.1 | mM | -4 | MOAD | Ki~0.1mM | P00883 | Fructose-bisphosphate aldolase A | O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)([O-])[O-] | 375.704 | 2.953 | 101.52 | 4 | 25 | 1 | 5 | 0.706269 |
2oty | 1.83 | 2,007 | YAN | X | 305 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P00720 | Lysozyme | Clc1ccccc1Cl | 147.004 | 2.9934 | 0 | 0 | 8 | 0 | 0 | 0.528586 |
2otz | 2.07 | 2,007 | 1MR | X | 203 | kd | = | 357 | uM | -3.447332 | MOAD | Kd=357.0uM | P00720 | Lysozyme | CNc1ccccc1 | 107.156 | 1.7283 | 12.03 | 1 | 8 | 1 | 1 | 0.575903 |
2ou0 | 1.94 | 2,007 | MR3 | X | 303 | kd | = | 592 | uM | -3.227678 | MOAD | Kd=592.0uM | P00720 | Lysozyme | Cn1cccc1 | 81.118 | 1.0251 | 4.93 | 0 | 6 | 0 | 1 | 0.439206 |
2ou7 | 2.4 | 2,007 | ANP | A | 500 | ic50 | = | 155 | uM | -3.809668 | MOAD | ic50=155.0uM | P53350 | Serine/threonine-protein kinase PLK1 | Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.166 | -4.584 | 293.25 | 8 | 31 | 4 | 17 | 0.246841 |
2ouz | 2.0 | 2,007 | C3D | A | 999 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM,EC50=3.1nM | P03372 | Estrogen receptor | Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 | 414.569 | 4.3116 | 33.9 | 6 | 31 | 2 | 2 | 0.630218 |
2ov4 | 2.5 | 2,007 | AQP | A | 400 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P00953 | Tryptophanyl-tRNA synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 582.121 | -4.672 | 339.81 | 10 | 35 | 3 | 21 | 0.221507 |
2ovh | 2.0 | 2,007 | AS0 | A | 301 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P06401 | Progesterone receptor | COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C | 449.591 | 5.4258 | 68.12 | 5 | 33 | 1 | 5 | 0.369934 |
2ovv | 2.0 | 2,007 | PFH | A | 999 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | Q9QYJ6 | Phosphodiesterase-10A | COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC | 401.466 | 4.4579 | 56.71 | 5 | 30 | 0 | 6 | 0.492213 |
2ovy | 1.8 | 2,007 | PFJ | A | 999 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | Q9QYJ6 | Phosphodiesterase-10A | COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC | 403.442 | 3.2479 | 82.49 | 5 | 30 | 0 | 8 | 0.502252 |
2ow3 | 2.8 | 2,008 | BIM | A | 387 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P49841 | Glycogen synthase kinase-3 beta | CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 | 543.671 | 5.5933 | 72.16 | 1 | 41 | 1 | 6 | 0.279812 |
2ow3 | 2.8 | 2,008 | BIM | B | 387 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P49841 | Glycogen synthase kinase-3 beta | CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 | 543.671 | 5.5933 | 72.16 | 1 | 41 | 1 | 6 | 0.279812 |
2ow6 | 1.19 | 2,008 | NK1 | A | 4001 | ic50 | = | 2 | mM | -2.69897 | MOAD | ic50=2.0mM | Q24451 | Alpha-mannosidase 2 | O[C@H]1[C@@H]2[C@@H](O)CCC[S@+]2C[C@H]1O | 191.272 | -1.1366 | 60.69 | 0 | 12 | 3 | 3 | 0.42433 |
2ow7 | 1.77 | 2,008 | NK2 | A | 6001 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | Q24451 | Alpha-mannosidase 2 | O[C@@H]1[C@H](O)C[S@@+]2CCCC[C@@H]12 | 175.273 | -0.1074 | 40.46 | 0 | 11 | 2 | 2 | 0.504448 |
2ow9 | 1.74 | 2,007 | SP6 | A | 501 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P45452 | Collagenase 3 | O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1 | 392.436 | 2.928 | 69.78 | 5 | 28 | 0 | 7 | 0.489869 |
2ow9 | 1.74 | 2,007 | SP6 | B | 501 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P45452 | Collagenase 3 | O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1 | 392.436 | 2.928 | 69.78 | 5 | 28 | 0 | 7 | 0.489869 |
2owb | 2.1 | 2,007 | 626 | A | 500 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P53350 | Serine/threonine-protein kinase PLK1 | C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1 | 449.56 | 1.8958 | 87.46 | 5 | 32 | 3 | 6 | 0.434356 |
2oxn | 1.7 | 2,007 | OAN | A | 501 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | Q9KU37 | Beta-hexosaminidase | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
2oye | 2.85 | 2,007 | IM8 | P | 700 | ic50 | = | 59,000 | nM | -4.229148 | BindingDB | IC50=59000nM | P05979 | Prostaglandin G/H synthase 1 | CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | 428.916 | 3.72982 | 80.56 | 7 | 30 | 2 | 5 | 0.600481 |
2oyk | 1.5 | 2,007 | 9MR | A | 600 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | O33853 | Endoglycoceramidase II | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 310.323 | -5.2821 | 156.45 | 4 | 21 | 7 | 8 | 0.271356 |
2oyk | 1.5 | 2,007 | 9MR | B | 600 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | O33853 | Endoglycoceramidase II | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 310.323 | -5.2821 | 156.45 | 4 | 21 | 7 | 8 | 0.271356 |
2oyl | 1.8 | 2,007 | IDC | A | 600 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | O33853 | Endoglycoceramidase II | OC[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)c2nccn21 | 362.335 | -3.9905 | 177.89 | 4 | 25 | 7 | 11 | 0.27917 |
2oyl | 1.8 | 2,007 | IDC | B | 600 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | O33853 | Endoglycoceramidase II | OC[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)c2nccn21 | 362.335 | -3.9905 | 177.89 | 4 | 25 | 7 | 11 | 0.27917 |
2oym | 1.86 | 2,007 | MNI | A | 600 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | O33853 | Endoglycoceramidase II | CN(C)c1ccc(C(=O)NC[C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1 | 310.374 | -2.4893 | 109.64 | 5 | 22 | 5 | 5 | 0.413359 |
2oym | 1.86 | 2,007 | MNI | B | 600 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | O33853 | Endoglycoceramidase II | CN(C)c1ccc(C(=O)NC[C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1 | 310.374 | -2.4893 | 109.64 | 5 | 22 | 5 | 5 | 0.413359 |
2oyu | 2.7 | 2,007 | IMS | P | 700 | ic50 | = | 350 | nM | -6.455932 | BindingDB | IC50=350nM | P05979 | Prostaglandin G/H synthase 1 | CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | 428.916 | 3.72982 | 80.56 | 7 | 30 | 2 | 5 | 0.600481 |
2oz5 | 2.0 | 2,007 | 7XY | A | 278 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P96830 | Phosphotyrosine protein phosphatase ptpb | O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1 | 582.123 | 4.1807 | 106.61 | 11 | 39 | 1 | 6 | 0.267467 |
2oz5 | 2.0 | 2,007 | 7XY | A | 277 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P96830 | Phosphotyrosine protein phosphatase ptpb | O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1 | 582.123 | 4.1807 | 106.61 | 11 | 39 | 1 | 6 | 0.267467 |
2oz5 | 2.0 | 2,007 | 7XY | B | 278 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P96830 | Phosphotyrosine protein phosphatase ptpb | O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1 | 582.123 | 4.1807 | 106.61 | 11 | 39 | 1 | 6 | 0.267467 |
2oz5 | 2.0 | 2,007 | 7XY | B | 277 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P96830 | Phosphotyrosine protein phosphatase ptpb | O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1 | 582.123 | 4.1807 | 106.61 | 11 | 39 | 1 | 6 | 0.267467 |
2oz6 | 2.8 | 2,008 | CMP | A | 301 | kd | = | 1 | uM | -6 | BioLiP | Kd=1.0uM (21665969) | P55222 | Virulence Factor Regulator | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
2oz6 | 2.8 | 2,008 | CMP | A | 302 | kd | = | 1 | uM | -6 | BioLiP | Kd=1.0uM (21665969) | P55222 | Virulence Factor Regulator | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
2oz7 | 1.8 | 2,007 | CA4 | A | 1 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM,IC50=23nM | P10275 | Androgen receptor | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C | 416.945 | 4.6076 | 60.44 | 2 | 29 | 0 | 4 | 0.616612 |
2ozl | 1.9 | 2,007 | TPP | A | 2330 | kd | = | 0.92 | uM | -6.036212 | MOAD | Kd=0.92uM | P08559,P08559,P11177,P11177 | Pyruvate dehydrogenase E1 component alpha subunit, somatic form,Pyruvate dehydrogenase E1 component alpha subunit, somatic form,Pyruvate dehydrogenase E1 component subunit beta,Pyruvate dehydrogenase E1 component subunit beta | Cc1ncc(C[n+]2csc(CCO[P@](=O)([O-])OP(=O)([O-])[O-])c2C)c(N)n1 | 422.296 | -1.05426 | 177.46 | 8 | 26 | 1 | 11 | 0.407396 |
2ozl | 1.9 | 2,007 | TPP | C | 1330 | kd | = | 0.92 | uM | -6.036212 | MOAD | Kd=0.92uM | P08559,P08559,P11177,P11177 | Pyruvate dehydrogenase E1 component alpha subunit, somatic form,Pyruvate dehydrogenase E1 component alpha subunit, somatic form,Pyruvate dehydrogenase E1 component subunit beta,Pyruvate dehydrogenase E1 component subunit beta | Cc1ncc(C[n+]2csc(CCO[P@](=O)([O-])OP(=O)([O-])[O-])c2C)c(N)n1 | 422.296 | -1.05426 | 177.46 | 8 | 26 | 1 | 11 | 0.407396 |
2ozr | 2.3 | 2,007 | GG1 | H | 2008 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452,P45452 | Collagenase 3,Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | A | 2001 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452,P45452 | Collagenase 3,Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | B | 2002 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452,P45452,P45452 | Collagenase 3,Collagenase 3,Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | C | 2003 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452 | Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | D | 2004 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452,P45452 | Collagenase 3,Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | E | 2005 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452,P45452 | Collagenase 3,Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | F | 2006 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452 | Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2ozr | 2.3 | 2,007 | GG1 | G | 2007 | ic50 | = | 0.67 | nM | -9.173925 | MOAD | ic50=0.67nM | P45452,P45452,P45452,P45452 | Collagenase 3,Collagenase 3,Collagenase 3,Collagenase 3 | Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 423.448 | 1.7062 | 84.13 | 4 | 32 | 0 | 6 | 0.467999 |
2p09 | 1.65 | 2,007 | ATP | A | 500 | kd | = | 450 | nM | -6.346787 | MOAD | Kd=450.0nM | null | null | 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 |
2p16 | 2.3 | 2,007 | GG2 | A | 298 | ki | = | 0.08 | nM | -10.09691 | MOAD | Ki=0.08nM | P00742,P00742 | Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor),Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) | COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 | 459.506 | 2.6996 | 110.76 | 5 | 34 | 1 | 6 | 0.630745 |
2p1c | 2.45 | 2,008 | GG3 | A | 3001 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | Q86C09,Q86C09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | C[N@H+](CCCCc1ccccc1)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 378.278 | -2.6124 | 151.05 | 10 | 24 | 2 | 7 | 0.334236 |
2p1c | 2.45 | 2,008 | GG3 | B | 8004 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | Q86C09,Q86C09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | C[N@H+](CCCCc1ccccc1)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 378.278 | -2.6124 | 151.05 | 10 | 24 | 2 | 7 | 0.334236 |
2p2a | 2.26 | 2,007 | MP9 | B | 802 | ki | = | 0.75 | uM | -6.124939 | MOAD | Ki=0.75uM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)[O-] | 330.304 | -2.0151 | 157.63 | 6 | 24 | 2 | 9 | 0.524164 |
2p2h | 1.95 | 2,007 | 994 | A | 501 | ic50 | = | 68 | nM | -7.167491 | MOAD | ic50=68.0nM | P35968 | Vascular endothelial growth factor receptor 2 | COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC | 430.468 | 4.4466 | 103.31 | 8 | 32 | 2 | 9 | 0.419554 |
2p2i | 2.4 | 2,007 | 608 | A | 501 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P35968 | Vascular endothelial growth factor receptor 2 | O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1 | 396.45 | 5.1333 | 76.14 | 7 | 30 | 2 | 5 | 0.452681 |
2p2i | 2.4 | 2,007 | 608 | B | 502 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P35968 | Vascular endothelial growth factor receptor 2 | O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1 | 396.45 | 5.1333 | 76.14 | 7 | 30 | 2 | 5 | 0.452681 |
2p33 | 2.4 | 2,007 | J07 | A | 507 | ic50 | = | 57 | nM | -7.244125 | MOAD | ic50=57.0nM | P53779 | c-Jun N-terminal kinase 3 | CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1 | 398.898 | 3.8841 | 85.94 | 4 | 28 | 3 | 4 | 0.622012 |
2p3a | 1.75 | 2,007 | 3TL | A | 201 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q6BB74,Q6BB74 | protease,protease | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 909.094 | 4.0746 | 233.52 | 23 | 66 | 8 | 10 | 0.053169 |
2p3b | 2.1 | 2,007 | 3TL | A | 101 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | Q9Q2G8,Q9Q288 | protease,protease | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 909.094 | 4.0746 | 233.52 | 23 | 66 | 8 | 10 | 0.053169 |
2p3c | 2.1 | 2,007 | 3TL | A | 201 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | Q6Q004,Q6Q004 | protease,protease | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 909.094 | 4.0746 | 233.52 | 23 | 66 | 8 | 10 | 0.053169 |
2p3g | 3.8 | 2,007 | F10 | X | 401 | ic50 | = | 8,900 | nM | -5.05061 | BindingDB | EC50=372nM,IC50=8900nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21 | 307.328 | 3.1687 | 57.78 | 2 | 23 | 2 | 2 | 0.763786 |
2p3i | 1.75 | 2,008 | MNA | A | 1000 | kd | = | 0.33 | mM | -3.481486 | MOAD | Kd=0.33mM | P12473 | VP4 | CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 | 322.29 | -4.5524 | 168.61 | 6 | 22 | 5 | 9 | 0.323046 |
2p3t | 1.92 | 2,008 | 993 | B | 500 | ki | = | 0.005 | nM | -11.30103 | MOAD | Ki=0.005nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl | 565.87 | 5.903 | 110.17 | 8 | 36 | 3 | 8 | 0.245237 |
2p4i | 2.5 | 2,007 | MR9 | A | 301 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q02763 | Angiopoietin-1 receptor | CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1 | 564.568 | 5.78872 | 101.5 | 7 | 41 | 2 | 8 | 0.291059 |
2p4i | 2.5 | 2,007 | MR9 | B | 302 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q02763 | Angiopoietin-1 receptor | CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1 | 564.568 | 5.78872 | 101.5 | 7 | 41 | 2 | 8 | 0.291059 |
2p4j | 2.5 | 2,007 | 23I | D | 504 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C | 701.931 | 3.7704 | 174.01 | 17 | 49 | 5 | 7 | 0.166974 |
2p4j | 2.5 | 2,007 | 23I | C | 503 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C | 701.931 | 3.7704 | 174.01 | 17 | 49 | 5 | 7 | 0.166974 |
2p4j | 2.5 | 2,007 | 23I | B | 502 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C | 701.931 | 3.7704 | 174.01 | 17 | 49 | 5 | 7 | 0.166974 |
2p4j | 2.5 | 2,007 | 23I | A | 501 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C | 701.931 | 3.7704 | 174.01 | 17 | 49 | 5 | 7 | 0.166974 |
2p4s | 2.2 | 2,008 | DIH | A | 401 | ki | = | 0.31 | nM | -9.508638 | MOAD | Ki=0.31nM | A4Q998,A4Q998 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
2p4s | 2.2 | 2,008 | DIH | B | 403 | ki | = | 0.31 | nM | -9.508638 | MOAD | Ki=0.31nM | A4Q998,A4Q998 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
2p4s | 2.2 | 2,008 | DIH | C | 402 | ki | = | 0.31 | nM | -9.508638 | MOAD | Ki=0.31nM | A4Q998,A4Q998 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
2p4y | 2.25 | 2,008 | C03 | A | 478 | ki | = | 0.001 | uM | -9 | MOAD | Ki=0.001uM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1 | 573.931 | 5.88402 | 98.78 | 8 | 40 | 0 | 8 | 0.228376 |
2p4y | 2.25 | 2,008 | C03 | B | 478 | ki | = | 0.001 | uM | -9 | MOAD | Ki=0.001uM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1 | 573.931 | 5.88402 | 98.78 | 8 | 40 | 0 | 8 | 0.228376 |
2p54 | 1.79 | 2,007 | 735 | A | 469 | kd | = | 170 | nM | -6.769551 | BindingDB | EC50=4nM,Kd=170nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)[O-])cc1 | 477.484 | 3.97462 | 91.35 | 7 | 33 | 1 | 6 | 0.55607 |
2p5b | 1.99 | 2,007 | OGA | A | 401 | ic50 | = | 250,000 | nM | -3.60206 | BindingDB | IC50=250000nM | O75164,P84239 | JmjC domain-containing histone demethylation protein 3A,Histone H3 | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
2p5b | 1.99 | 2,007 | OGA | B | 402 | ic50 | = | 250,000 | nM | -3.60206 | BindingDB | IC50=250000nM | O75164,P84239 | JmjC domain-containing histone demethylation protein 3A,Histone H3 | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
2p7a | 2.3 | 2,008 | 43M | A | 1 | kd | = | 0.788 | uM | -6.103474 | MOAD | Kd=0.788uM | P62508 | Estrogen-related receptor gamma | Cc1cc(O)ccc1Cl | 142.585 | 2.35402 | 20.23 | 0 | 9 | 1 | 1 | 0.589767 |
2p7g | 2.1 | 2,008 | 2OH | A | 1 | kd | = | 0.297 | uM | -6.527244 | MOAD | Kd=0.297uM | P62508 | Estrogen-related receptor gamma | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 228.291 | 3.4237 | 40.46 | 2 | 17 | 2 | 2 | 0.826381 |
2p7z | 2.5 | 2,008 | OHT | A | 201 | kd | = | 0.262 | uM | -6.581699 | MOAD | Kd=0.262uM | P62508 | Estrogen-related receptor gamma | 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 |
2p83 | 2.5 | 2,007 | MR0 | A | 801 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 611.71 | 2.8001 | 138.57 | 16 | 44 | 4 | 5 | 0.197432 |
2p83 | 2.5 | 2,007 | MR0 | B | 802 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 611.71 | 2.8001 | 138.57 | 16 | 44 | 4 | 5 | 0.197432 |
2p83 | 2.5 | 2,007 | MR0 | C | 803 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 611.71 | 2.8001 | 138.57 | 16 | 44 | 4 | 5 | 0.197432 |
2p8h | 1.8 | 2,007 | MY9 | A | 386 | ic50 | = | 71 | nM | -7.148742 | MOAD | ic50=71.0nM | P56817 | Beta-secretase 1 | C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2[NH2+]C(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 654.785 | 1.5546 | 152.73 | 11 | 46 | 4 | 6 | 0.246374 |
2p8n | 1.94 | 2,007 | ADE | A | 271 | kd | = | 0.7 | mM | -3.154902 | MOAD | Kd=0.7mM | P02879 | Ricin A chain | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
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