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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2a1h | 1.8 | 2,005 | GBN | B | 501 | ki | = | 65.4 | mM | -1.184422 | MOAD | Ki=65.4mM | O15382,O15382 | branched chain aminotransferase,branched chain aminotransferase | [NH3+]CC1(CC(=O)[O-])CCCCC1 | 171.24 | -0.6812 | 67.77 | 3 | 12 | 1 | 2 | 0.610936 |
2a2i | 1.95 | 2,006 | A5P | A | 1269 | kd | = | 0.04 | uM | -7.39794 | MOAD | Kd=0.04uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2a2i | 1.95 | 2,006 | A5P | B | 2269 | kd | = | 0.04 | uM | -7.39794 | MOAD | Kd=0.04uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2a2r | 1.4 | 2,006 | GSN | A | 1221 | kd | = | 0.000303 | M | -3.518514 | MOAD | Ka=3300.0M^-1 | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] | 335.318 | -5.1075 | 195.53 | 11 | 22 | 3 | 9 | 0.245939 |
2a2r | 1.4 | 2,006 | GSN | B | 2221 | kd | = | 0.000303 | M | -3.518514 | MOAD | Ka=3300.0M^-1 | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] | 335.318 | -5.1075 | 195.53 | 11 | 22 | 3 | 9 | 0.245939 |
2a2s | 1.7 | 2,006 | GSN | A | 1221 | kd | = | 0.000303 | M | -3.518514 | MOAD | Ka=3300.0M^-1 | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] | 335.318 | -5.1075 | 195.53 | 11 | 22 | 3 | 9 | 0.245939 |
2a2s | 1.7 | 2,006 | GSN | B | 2221 | kd | = | 0.000303 | M | -3.518514 | MOAD | Ka=3300.0M^-1 | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-] | 335.318 | -5.1075 | 195.53 | 11 | 22 | 3 | 9 | 0.245939 |
2a2x | 2.44 | 2,006 | NA9 | H | 501 | ic50 | = | 20.2 | nM | -7.694649 | MOAD | ic50=20.2nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | C[C@@H](C(=O)NCc1ccc(C(N)=[NH2+])nc1)N(C)C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-] | 447.56 | -3.3386 | 170.65 | 11 | 32 | 4 | 5 | 0.203997 |
2a3a | 2.1 | 2,005 | TEP | A | 1434 | ic50 | = | 1,500 | uM | -2.823909 | MOAD | ic50=1500.0uM | Q873X9 | chitinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
2a3a | 2.1 | 2,005 | TEP | A | 1436 | ic50 | = | 1,500 | uM | -2.823909 | MOAD | ic50=1500.0uM | Q873X9 | chitinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
2a3a | 2.1 | 2,005 | TEP | A | 1433 | ic50 | = | 1,500 | uM | -2.823909 | MOAD | ic50=1500.0uM | Q873X9 | chitinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
2a3a | 2.1 | 2,005 | TEP | B | 2433 | ic50 | = | 1,500 | uM | -2.823909 | MOAD | ic50=1500.0uM | Q873X9 | chitinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
2a3a | 2.1 | 2,005 | TEP | B | 2436 | ic50 | = | 1,500 | uM | -2.823909 | MOAD | ic50=1500.0uM | Q873X9 | chitinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
2a3b | 1.9 | 2,005 | CFF | A | 1434 | ic50 | = | 469 | uM | -3.328827 | MOAD | ic50=469.0uM | Q873X9 | chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
2a3b | 1.9 | 2,005 | CFF | A | 1433 | ic50 | = | 469 | uM | -3.328827 | MOAD | ic50=469.0uM | Q873X9 | chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
2a3b | 1.9 | 2,005 | CFF | A | 1435 | ic50 | = | 469 | uM | -3.328827 | MOAD | ic50=469.0uM | Q873X9 | chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
2a3b | 1.9 | 2,005 | CFF | B | 2435 | ic50 | = | 469 | uM | -3.328827 | MOAD | ic50=469.0uM | Q873X9 | chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
2a3b | 1.9 | 2,005 | CFF | B | 2434 | ic50 | = | 469 | uM | -3.328827 | MOAD | ic50=469.0uM | Q873X9 | chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
2a3c | 2.07 | 2,005 | PNX | B | 2434 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q873X9 | chitinase | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 278.312 | 0.193 | 78.89 | 5 | 20 | 0 | 7 | 0.73149 |
2a3c | 2.07 | 2,005 | PNX | B | 2433 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q873X9 | chitinase | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 278.312 | 0.193 | 78.89 | 5 | 20 | 0 | 7 | 0.73149 |
2a3c | 2.07 | 2,005 | PNX | A | 1434 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q873X9 | chitinase | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 278.312 | 0.193 | 78.89 | 5 | 20 | 0 | 7 | 0.73149 |
2a3c | 2.07 | 2,005 | PNX | A | 1435 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q873X9 | chitinase | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 278.312 | 0.193 | 78.89 | 5 | 20 | 0 | 7 | 0.73149 |
2a3i | 1.95 | 2,005 | C0R | A | 301 | kd | = | 0.5 | nM | -9.30103 | BindingDB | Kd=0.500000nM | P08235 | Mineralocorticoid receptor | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
2a3w | 2.2 | 2,005 | CPJ | N | 349 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | Q | 350 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | A | 341 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | B | 342 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | C | 343 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | D | 344 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | E | 345 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | L | 347 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | M | 348 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a3w | 2.2 | 2,005 | CPJ | P | 346 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | P02743,P02743 | Serum amyloid P-component,Serum amyloid P-component | C[C@]1(C(=O)[O-])OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)[O-])OC2)CO1 | 434.354 | -3.7982 | 193.84 | 7 | 30 | 2 | 12 | 0.371619 |
2a4l | 2.4 | 2,006 | RRC | A | 300 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P24941 | Homo sapiens cyclin-dependent kinase 2 | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | 354.458 | 3.2021 | 87.89 | 8 | 26 | 3 | 7 | 0.575672 |
2a4m | 2.3 | 2,005 | TRP | C | 500 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | Q9RVD6 | Tryptophanyl-tRNA synthetase II | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
2a5b | 2.49 | 2,006 | 8HG | A | 255 | kd | = | 117 | uM | -3.931814 | MOAD | Kd=117.0uM | P02701,P02701 | Avidin,Avidin | Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 | 283.244 | -2.3642 | 159.25 | 2 | 20 | 5 | 8 | 0.411676 |
2a5c | 2.5 | 2,006 | 8DA | A | 303 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P02701,P02701 | Avidin,Avidin | NC1=c2[nH]c(=O)n([C@@H]3C[C@@H](O)[C@H](CO)O3)c2=NCN1 | 269.261 | -3.9782 | 137.89 | 2 | 19 | 5 | 8 | 0.37103 |
2a5c | 2.5 | 2,006 | 8DA | B | 201 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P02701,P02701 | Avidin,Avidin | NC1=c2[nH]c(=O)n([C@@H]3C[C@@H](O)[C@H](CO)O3)c2=NCN1 | 269.261 | -3.9782 | 137.89 | 2 | 19 | 5 | 8 | 0.37103 |
2a5t | 2.0 | 2,005 | GLY | A | 1001 | ic50 | = | 6,200 | nM | -5.207608 | BindingDB | IC50=6200nM | P35439 | N-methyl-D-aspartate receptor NMDAR1-4a subunit | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
2a5u | 2.7 | 2,005 | QYT | A | 101 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform | O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1 | 257.274 | 1.9537 | 71.95 | 1 | 18 | 1 | 5 | 0.790464 |
2a8g | 1.99 | 2,006 | GNG | B | 201 | kd | = | 205 | uM | -3.688246 | MOAD | Kd=205.0uM | P02701,P02701 | Avidin,Avidin | Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 | 267.245 | -1.6575 | 139.28 | 2 | 19 | 4 | 8 | 0.510373 |
2a8h | 2.3 | 2,006 | 4NH | A | 158 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | P78536 | ADAM 17 | CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CC[NH3+])cc2)[C@H]1C(=O)NO | 414.529 | -0.2992 | 123.58 | 5 | 27 | 3 | 6 | 0.34532 |
2a8h | 2.3 | 2,006 | 4NH | B | 159 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | P78536 | ADAM 17 | CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CC[NH3+])cc2)[C@H]1C(=O)NO | 414.529 | -0.2992 | 123.58 | 5 | 27 | 3 | 6 | 0.34532 |
2a9w | 1.65 | 2,005 | GA9 | A | 1320 | ki | = | 4.1 | uM | -5.387216 | MOAD | Ki=4.1uM | P0A884 | Thymidylate synthase | O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3c(Cl)ccc1c23 | 560.625 | 6.8917 | 66.76 | 2 | 31 | 2 | 4 | 0.262145 |
2a9w | 1.65 | 2,005 | GA9 | B | 1321 | ki | = | 4.1 | uM | -5.387216 | MOAD | Ki=4.1uM | P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase | O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3c(Cl)ccc1c23 | 560.625 | 6.8917 | 66.76 | 2 | 31 | 2 | 4 | 0.262145 |
2a9w | 1.65 | 2,005 | GA9 | C | 1318 | ki | = | 4.1 | uM | -5.387216 | MOAD | Ki=4.1uM | P0A884 | Thymidylate synthase | O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3c(Cl)ccc1c23 | 560.625 | 6.8917 | 66.76 | 2 | 31 | 2 | 4 | 0.262145 |
2a9w | 1.65 | 2,005 | GA9 | D | 1319 | ki | = | 4.1 | uM | -5.387216 | MOAD | Ki=4.1uM | P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase | O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3c(Cl)ccc1c23 | 560.625 | 6.8917 | 66.76 | 2 | 31 | 2 | 4 | 0.262145 |
2aa2 | 1.95 | 2,005 | AS4 | A | 201 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=0.305000nM,EC50=0.180000nM,Kd=0.500000nM | P08235 | Mineralocorticoid receptor | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 | 360.45 | 1.8457 | 91.67 | 3 | 26 | 2 | 5 | 0.749582 |
2aa5 | 2.2 | 2,005 | STR | B | 302 | kd | = | 0.39 | nM | -9.408935 | BindingDB | IC50=14nM,Kd=0.390000nM | P08235 | Mineralocorticoid receptor | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
2aa5 | 2.2 | 2,005 | STR | A | 301 | kd | = | 0.39 | nM | -9.408935 | BindingDB | IC50=14nM,Kd=0.390000nM | P08235 | Mineralocorticoid receptor | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
2aa6 | 1.95 | 2,005 | STR | A | 401 | kd | = | 0.39 | nM | -9.408935 | BindingDB | IC50=14nM,Kd=0.390000nM | P08235 | Mineralocorticoid receptor | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
2aa6 | 1.95 | 2,005 | STR | B | 402 | kd | = | 0.39 | nM | -9.408935 | BindingDB | IC50=14nM,Kd=0.390000nM | P08235 | Mineralocorticoid receptor | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
2aa9 | 1.5 | 2,006 | SKM | A | 501 | ic50 | >= | 90,000,000 | nM | -1.045757 | BindingDB | IC50=>90000000nM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](O)[C@H](O)[C@H](O)C1 | 173.144 | -2.8509 | 100.82 | 1 | 12 | 3 | 5 | 0.395943 |
2aac | 1.6 | 1,997 | FCB | A | 1 | kd | = | 6 | mM | -2.221849 | MOAD | Kd=6.0mM | P0A9E0 | ARAC | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
2aac | 1.6 | 1,997 | FCB | B | 179 | kd | = | 6 | mM | -2.221849 | MOAD | Kd=6.0mM | P0A9E0 | ARAC | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
2aaw | 2.4 | 2,006 | GTX | A | 220 | ki | = | 35 | uM | -4.455932 | MOAD | Ki=35.0uM | Q8ILQ7,Q8ILQ7 | glutathione s-transferase,glutathione s-transferase | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] | 390.482 | -3.2086 | 166.1 | 15 | 26 | 3 | 7 | 0.247424 |
2aaw | 2.4 | 2,006 | GTX | C | 221 | ki | = | 35 | uM | -4.455932 | MOAD | Ki=35.0uM | Q8ILQ7,Q8ILQ7 | glutathione s-transferase,glutathione s-transferase | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] | 390.482 | -3.2086 | 166.1 | 15 | 26 | 3 | 7 | 0.247424 |
2aay | 1.55 | 2,006 | GPJ | A | 702 | ic50 | = | 1.7 | mM | -2.769551 | MOAD | ic50=1.7mM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C[NH2+]CP(=O)([O-])[O-] | 167.057 | -4.8291 | 119.93 | 4 | 10 | 1 | 5 | 0.420807 |
2aay | 1.55 | 2,006 | SKM | A | 701 | ic50 | = | 1.2 | mM | -2.920819 | MOAD | ic50=1.2mM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](O)[C@H](O)[C@H](O)C1 | 173.144 | -2.8509 | 100.82 | 1 | 12 | 3 | 5 | 0.395943 |
2ab2 | 1.85 | 2,005 | SNL | A | 502 | 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 |
2ab2 | 1.85 | 2,005 | SNL | B | 503 | 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 |
2aba | 1.05 | 2,005 | STR | A | 1500 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P71278 | pentaerythritol tetranitrate reductase | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
2abj | 2.2 | 2,006 | CBC | G | 3401 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | P54687,P54687 | Branched-chain-amino-acid aminotransferase, cytosolic,Branched-chain-amino-acid aminotransferase, cytosolic | O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1 | 418.78 | 3.7283 | 88.41 | 4 | 27 | 2 | 4 | 0.631827 |
2abj | 2.2 | 2,006 | CBC | J | 4401 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | P54687,P54687 | Branched-chain-amino-acid aminotransferase, cytosolic,Branched-chain-amino-acid aminotransferase, cytosolic | O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1 | 418.78 | 3.7283 | 88.41 | 4 | 27 | 2 | 4 | 0.631827 |
2abj | 2.2 | 2,006 | CBC | D | 2401 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | P54687,P54687 | Branched-chain-amino-acid aminotransferase, cytosolic,Branched-chain-amino-acid aminotransferase, cytosolic | O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1 | 418.78 | 3.7283 | 88.41 | 4 | 27 | 2 | 4 | 0.631827 |
2abj | 2.2 | 2,006 | CBC | A | 1401 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | P54687,P54687 | Branched-chain-amino-acid aminotransferase, cytosolic,Branched-chain-amino-acid aminotransferase, cytosolic | O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1 | 418.78 | 3.7283 | 88.41 | 4 | 27 | 2 | 4 | 0.631827 |
2aco | 1.8 | 2,006 | VCA | B | 501 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | P0A901,P0A901 | Outer membrane lipoprotein blc,Outer membrane lipoprotein blc | CCCCCC/C=C\CCCCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
2ada | 2.4 | 1,995 | HPR | A | 353 | ki | ~ | 0.1 | pM | -13 | MOAD | Ki~0.1pM | P03958 | ADENOSINE DEAMINASE | 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 |
2add | 2.5 | 2,006 | GLC-FRU | D | 1-2 | ki | = | 3.5 | mM | -2.455932 | MOAD | Ki=3.5mM | Q93X60 | fructan 1-exohydrolase IIa | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
2adu | 1.9 | 2,005 | R20 | A | 906 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | P50579 | Methionine aminopeptidase 2 | Cc1cccc(-c2c[nH]nn2)c1 | 159.192 | 1.78012 | 41.57 | 1 | 12 | 1 | 2 | 0.688654 |
2aei | 2.52 | 2,006 | 03R | H | 500 | ic50 | = | 86 | nM | -7.065502 | BindingDB | IC50=86.0nM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | C[C@@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccccc2C(=O)[O-])c1F | 532.547 | 3.2055 | 135.12 | 11 | 39 | 3 | 6 | 0.199426 |
2ael | 2.5 | 2,005 | SAZ | B | 704 | ki | = | 0.51 | uM | -6.29243 | MOAD | Ki=0.51uM | P13513 | Trichodiene synthase | CC(C)=CCC[N@@H+](C)[C@@H]1CC=C(C)CC1 | 208.369 | 2.3562 | 4.44 | 4 | 15 | 1 | 0 | 0.676535 |
2afw | 1.56 | 2,005 | AHN | A | 1501 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | Q16769 | Glutaminyl-peptide cyclotransferase | CC(=O)NCCc1c[nH]cn1 | 153.185 | 0.0883 | 57.78 | 3 | 11 | 2 | 2 | 0.646112 |
2afw | 1.56 | 2,005 | AHN | B | 2501 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | Q16769 | Glutaminyl-peptide cyclotransferase | CC(=O)NCCc1c[nH]cn1 | 153.185 | 0.0883 | 57.78 | 3 | 11 | 2 | 2 | 0.646112 |
2afx | 1.64 | 2,005 | 1BN | A | 1501 | ki | = | 262 | nM | -6.581699 | BindingDB | Ki=262nM | Q16769 | Glutaminyl-peptide cyclotransferase | c1ccc(Cn2ccnc2)cc1 | 158.204 | 1.9314 | 17.82 | 2 | 12 | 0 | 2 | 0.652624 |
2afx | 1.64 | 2,005 | 1BN | B | 2501 | ki | = | 262 | nM | -6.581699 | BindingDB | Ki=262nM | Q16769 | Glutaminyl-peptide cyclotransferase | c1ccc(Cn2ccnc2)cc1 | 158.204 | 1.9314 | 17.82 | 2 | 12 | 0 | 2 | 0.652624 |
2agt | 1.0 | 2,005 | FID | A | 320 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2agv | 2.4 | 2,005 | BHQ | A | 1004 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P04191 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | 222.328 | 3.6928 | 40.46 | 0 | 16 | 2 | 2 | 0.657115 |
2agv | 2.4 | 2,005 | BHQ | B | 1104 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P04191 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | 222.328 | 3.6928 | 40.46 | 0 | 16 | 2 | 2 | 0.657115 |
2ai1 | 2.0 | 2,005 | P1G | A | 293 | ic50 | = | 300 | nM | -6.522879 | MOAD | ic50=300.0nM | P55859 | Purine nucleoside phosphorylase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3O[C@@H](CP(=O)([O-])[O-])O[C@H]32)c(=O)[nH]1 | 387.245 | -3.3847 | 200.7 | 4 | 26 | 3 | 12 | 0.441708 |
2ai2 | 1.7 | 2,005 | P1D | A | 293 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P55859 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)([O-])[O-])O[C@H]43)c[nH]c12 | 371.242 | -2.2928 | 172.65 | 4 | 25 | 3 | 9 | 0.499813 |
2ai3 | 1.7 | 2,005 | P2G | A | 293 | ic50 | = | 5,000 | nM | -5.30103 | MOAD | ic50=5000.0nM | P55859 | Purine nucleoside phosphorylase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3O[C@H](P(=O)([O-])[O-])O[C@H]32)c(=O)[nH]1 | 373.218 | -3.4272 | 200.7 | 3 | 25 | 3 | 12 | 0.452038 |
2ai7 | 2.0 | 2,005 | SB7 | A | 300 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | Q8DP79 | Peptide deformylase | OCN(O)CCCc1ccccc1 | 181.235 | 1.2602 | 43.7 | 5 | 13 | 2 | 3 | 0.530633 |
2ai8 | 1.7 | 2,005 | SB7 | A | 501 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | P0A6K3 | Peptide deformylase | OCN(O)CCCc1ccccc1 | 181.235 | 1.2602 | 43.7 | 5 | 13 | 2 | 3 | 0.530633 |
2ai8 | 1.7 | 2,005 | SB7 | B | 502 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | P0A6K3 | Peptide deformylase | OCN(O)CCCc1ccccc1 | 181.235 | 1.2602 | 43.7 | 5 | 13 | 2 | 3 | 0.530633 |
2ai8 | 1.7 | 2,005 | SB7 | C | 503 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | P0A6K3 | Peptide deformylase | OCN(O)CCCc1ccccc1 | 181.235 | 1.2602 | 43.7 | 5 | 13 | 2 | 3 | 0.530633 |
2aia | 1.7 | 2,005 | SB8 | A | 501 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | Q8DP79 | Peptide deformylase | O=CN(O)CCOc1cccc(C(=O)c2ccccc2)c1 | 285.299 | 2.144 | 66.84 | 7 | 21 | 1 | 4 | 0.366174 |
2aid | 1.9 | 1,997 | THK | A | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P03369,P03369 | HUMAN IMMUNODEFICIENCY VIRUS PROTEASE,HUMAN IMMUNODEFICIENCY VIRUS PROTEASE | O[C@]1(c2ccc(Cl)cc2)CC[N@H+](CCCC2(c3ccc(F)cc3)SCCS2)CC1 | 453.068 | 4.4586 | 24.67 | 6 | 29 | 2 | 3 | 0.676442 |
2aid | 1.9 | 1,997 | THK | B | 202 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P03369,P03369 | HUMAN IMMUNODEFICIENCY VIRUS PROTEASE,HUMAN IMMUNODEFICIENCY VIRUS PROTEASE | O[C@]1(c2ccc(Cl)cc2)CC[N@H+](CCCC2(c3ccc(F)cc3)SCCS2)CC1 | 453.068 | 4.4586 | 24.67 | 6 | 29 | 2 | 3 | 0.676442 |
2aie | 1.7 | 2,005 | SB9 | P | 501 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | Q8DP79 | Peptide deformylase | Cc1cccc(CCCN(O)C=O)n1 | 194.234 | 1.17022 | 53.43 | 5 | 14 | 1 | 3 | 0.434644 |
2aj8 | 2.11 | 2,006 | SC3 | D | 1604 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | D | 1606 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411,P22411 | Dipeptidyl peptidase 4,Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | C | 1603 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | C | 1607 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411,P22411 | Dipeptidyl peptidase 4,Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | B | 1605 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411,P22411 | Dipeptidyl peptidase 4,Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | A | 1601 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | B | 1602 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2aj8 | 2.11 | 2,006 | SC3 | A | 1608 | ki | = | 638 | nM | -6.195179 | MOAD | Ki=638.0nM | P22411,P22411 | Dipeptidyl peptidase 4,Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O | 355.422 | -1.1346 | 81.67 | 3 | 26 | 1 | 7 | 0.644353 |
2al5 | 1.65 | 2,005 | FWD | A | 901 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
2al5 | 1.65 | 2,005 | FWD | B | 902 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
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