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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1y1m | 1.8 | 2,005 | AC5 | A | 1001 | ki | = | 15.3 | mM | -1.815309 | MOAD | Ki=15.3mM | P35439 | Glutamate [NMDA] receptor subunit zeta 1 | [NH3+]C1(C(=O)[O-])CCCC1 | 129.159 | -1.709 | 67.77 | 1 | 9 | 1 | 2 | 0.457825 |
1y1m | 1.8 | 2,005 | AC5 | B | 1002 | ki | = | 15.3 | mM | -1.815309 | MOAD | Ki=15.3mM | P35439 | Glutamate [NMDA] receptor subunit zeta 1 | [NH3+]C1(C(=O)[O-])CCCC1 | 129.159 | -1.709 | 67.77 | 1 | 9 | 1 | 2 | 0.457825 |
1y1z | 1.5 | 2,005 | 192 | A | 293 | ki | = | 0.831 | mM | -3.080399 | MOAD | Ki=0.831mM | P35439 | Glutamate [NMDA] receptor subunit zeta 1 | [NH3+]C1(C(=O)[O-])CCC1 | 115.132 | -2.0991 | 67.77 | 1 | 8 | 1 | 2 | 0.425109 |
1y20 | 1.4 | 2,005 | 1AC | A | 1001 | ki | = | 4.8 | uM | -5.318759 | MOAD | Ki=4.8uM | P35439 | Glutamate [NMDA] receptor subunit zeta 1 | [NH3+]C1(C(=O)[O-])CC1 | 101.105 | -2.4892 | 67.77 | 1 | 7 | 1 | 2 | 0.396797 |
1y2a | 2.2 | 2,005 | GLY-ILE | P | 1-10 | kd | ~ | 45.8 | nM | -7.339135 | MOAD | Kd~45.8nM | P52293 | Importin alpha-2 Subunit | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C[NH3+])[C@@H](C)CC)[C@@H](C)O)C(=O)[O-] | 1,128.344 | -7.0477 | 469.88 | 37 | 80 | 16 | 14 | 0.023888 |
1y2b | 1.4 | 2,005 | DEE | A | 502 | ic50 | = | 82 | uM | -4.086186 | MOAD | ic50=82.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)n[nH]c1C | 168.196 | 1.20324 | 54.98 | 2 | 12 | 1 | 3 | 0.674951 |
1y2b | 1.4 | 2,005 | DEE | B | 501 | ic50 | = | 82 | uM | -4.086186 | MOAD | ic50=82.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)n[nH]c1C | 168.196 | 1.20324 | 54.98 | 2 | 12 | 1 | 3 | 0.674951 |
1y2c | 1.67 | 2,005 | 3DE | A | 1003 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2ccccc2)c1C | 244.294 | 2.66584 | 44.12 | 3 | 18 | 0 | 4 | 0.779568 |
1y2c | 1.67 | 2,005 | 3DE | B | 1003 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2ccccc2)c1C | 244.294 | 2.66584 | 44.12 | 3 | 18 | 0 | 4 | 0.779568 |
1y2d | 1.7 | 2,005 | 4DE | A | 601 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C | 274.32 | 2.67444 | 53.35 | 4 | 20 | 0 | 5 | 0.804296 |
1y2d | 1.7 | 2,005 | 4DE | B | 602 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C | 274.32 | 2.67444 | 53.35 | 4 | 20 | 0 | 5 | 0.804296 |
1y2e | 2.1 | 2,005 | 5DE | A | 1003 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C | 259.309 | 2.24804 | 70.14 | 3 | 19 | 1 | 5 | 0.677613 |
1y2e | 2.1 | 2,005 | 5DE | B | 1003 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C | 259.309 | 2.24804 | 70.14 | 3 | 19 | 1 | 5 | 0.677613 |
1y2f | 2.0 | 2,005 | WAI | A | 300 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P77173 | Cell division protein zipA | Cc1ccc(Nc2nccc(-c3ccnc(N4CC[NH+](CC[NH3+])CC4)c3)n2)cc1Cl | 425.968 | 1.19082 | 86.02 | 6 | 30 | 3 | 5 | 0.552022 |
1y2g | 1.9 | 2,005 | CL3 | A | 301 | kd | = | 83.1 | uM | -4.080399 | MOAD | Kd=83.1uM | P77173 | Cell division protein zipA | CC(=O)N(C)c1cccc(-c2nnc3ccc(-c4ccccc4)nn23)c1 | 343.39 | 3.441 | 63.39 | 3 | 26 | 0 | 5 | 0.57153 |
1y2h | 2.4 | 2,005 | 6DE | A | 101 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C | 278.739 | 3.31924 | 44.12 | 3 | 19 | 0 | 4 | 0.809171 |
1y2h | 2.4 | 2,005 | 6DE | B | 102 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C | 278.739 | 3.31924 | 44.12 | 3 | 19 | 0 | 4 | 0.809171 |
1y2j | 2.55 | 2,005 | 7DE | A | 101 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 289.291 | 2.57404 | 87.26 | 4 | 21 | 0 | 6 | 0.490148 |
1y2j | 2.55 | 2,005 | 7DE | B | 102 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 289.291 | 2.57404 | 87.26 | 4 | 21 | 0 | 6 | 0.490148 |
1y2k | 1.36 | 2,005 | 7DE | B | 601 | ic50 | = | 0.021 | uM | -7.677781 | MOAD | ic50=0.021uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 289.291 | 2.57404 | 87.26 | 4 | 21 | 0 | 6 | 0.490148 |
1y2k | 1.36 | 2,005 | 7DE | A | 602 | ic50 | = | 0.021 | uM | -7.677781 | MOAD | ic50=0.021uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 289.291 | 2.57404 | 87.26 | 4 | 21 | 0 | 6 | 0.490148 |
1y3v | 1.6 | 2,005 | UIR | A | 1994 | ki | = | 2,300 | nM | -5.638272 | MOAD | Ki=2300.0nM | P00760 | Trypsin, cationic | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CC4)[C@H]3[C@@H]3CCC[N@@H+]32)cc1 | 460.578 | 0.0351 | 94.82 | 5 | 34 | 3 | 3 | 0.433717 |
1y3w | 1.8 | 2,005 | UIP | A | 1994 | ki | = | 1,680 | nM | -5.774691 | MOAD | Ki=1680.0nM | P00760 | Trypsinogen, cationic | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@H+]1CCC[C@@H]21 | 448.567 | 0.0351 | 94.82 | 5 | 33 | 3 | 3 | 0.444592 |
1y3x | 1.7 | 2,005 | UIB | A | 1994 | ki | = | 7,315 | nM | -5.135786 | MOAD | Ki=7315.0nM | P00760 | Trypsinogen, cationic | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@@H+](C)C2(C)C | 450.583 | 0.2811 | 94.82 | 5 | 33 | 3 | 3 | 0.450614 |
1y4z | 2.0 | 2,005 | PCI | C | 1808 | ki | = | 57 | nM | -7.244125 | MOAD | Ki=57.0nM | P11350 | Respiratory nitrate reductase 1 gamma chain | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 266.338 | 4.6592 | 20.23 | 0 | 12 | 1 | 1 | 0.53464 |
1y52 | 1.7 | 2,005 | BTN | X | 801 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P56734,P56734 | Avidin-related protein 4/5,Avidin-related protein 4/5 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1y52 | 1.7 | 2,005 | BTN | Y | 802 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P56734,P56734 | Avidin-related protein 4/5,Avidin-related protein 4/5 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1y57 | 1.91 | 2,005 | MPZ | A | 600 | ic50 | = | 1,633 | nM | -5.787014 | MOAD | ic50=1633.0nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1 | 480.596 | 2.8648 | 87.48 | 7 | 36 | 3 | 6 | 0.377153 |
1y59 | 1.2 | 2,005 | TL1 | T | 350 | ki | = | 1.19 | uM | -5.924453 | MOAD | Ki=1.19uM | P00760 | Trypsin, cationic | NC(=[NH2+])c1cccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2cccc(C(N)=[NH2+])c2)c1 | 384.436 | -2.392 | 140.14 | 6 | 28 | 4 | 4 | 0.323546 |
1y5a | 1.4 | 2,005 | TL2 | T | 790 | ki | = | 1.33 | uM | -5.876148 | MOAD | Ki=1.33uM | P00760 | Trypsin, cationic | NC(=[NH2+])c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2cccc(C(N)=[NH2+])c2)cc1 | 384.436 | -2.392 | 140.14 | 6 | 28 | 4 | 4 | 0.323546 |
1y5b | 1.65 | 2,005 | TL3 | T | 720 | kd | = | 1.26 | uM | -5.899629 | MOAD | Kd=1.26uM | P00760 | Trypsin, cationic | NC(=[NH2+])c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccc(C(N)=[NH2+])cc2)cc1 | 384.436 | -2.392 | 140.14 | 6 | 28 | 4 | 4 | 0.323546 |
1y5n | 2.5 | 2,005 | PCI | C | 808 | ki | = | 57 | nM | -7.244125 | MOAD | Ki=57.0nM | P11350 | Respiratory nitrate reductase 1 gamma chain | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 266.338 | 4.6592 | 20.23 | 0 | 12 | 1 | 1 | 0.53464 |
1y5u | 1.6 | 2,005 | TL4 | T | 360 | kd | = | 0.22 | uM | -6.657577 | MOAD | Kd=0.22uM | P00760 | Trypsin, cationic | NC(=[NH2+])c1ccc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc2cccc(C(N)=[NH2+])c2)cc1 | 384.436 | -2.392 | 140.14 | 6 | 28 | 4 | 4 | 0.323546 |
1y5v | 1.58 | 2,005 | NE8 | A | 500 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2c(CCc3ccccc3)c3nc[nH]c3cc2c(=O)[nH]1 | 305.341 | 2.1668 | 100.45 | 3 | 23 | 3 | 4 | 0.539701 |
1y5w | 1.58 | 2,005 | NEZ | A | 500 | ki | = | 6.9 | uM | -5.161151 | MOAD | Ki=6.9uM | P28720 | Queuine tRNA-ribosyltransferase | Cc1ccc(CCc2c3nc[nH]c3cc3c(=O)[nH]c(N)nc23)cc1 | 319.368 | 2.47522 | 100.45 | 3 | 24 | 3 | 4 | 0.53978 |
1y5x | 2.1 | 2,005 | E89 | D | 1500 | ki | = | 3.7 | uM | -5.431798 | MOAD | Ki=3.7uM | P28720 | Queuine tRNA-ribosyltransferase | COc1ccc(CCc2c3nc[nH]c3cc3c(=O)[nH]c(N)nc23)cc1 | 335.367 | 2.1754 | 109.68 | 4 | 25 | 3 | 5 | 0.529347 |
1y5x | 2.1 | 2,005 | E89 | A | 500 | ki | = | 3.7 | uM | -5.431798 | MOAD | Ki=3.7uM | P28720 | Queuine tRNA-ribosyltransferase | COc1ccc(CCc2c3nc[nH]c3cc3c(=O)[nH]c(N)nc23)cc1 | 335.367 | 2.1754 | 109.68 | 4 | 25 | 3 | 5 | 0.529347 |
1y6a | 2.1 | 2,005 | AAZ | A | 201 | ic50 | = | 0.022 | uM | -7.657577 | MOAD | ic50=0.022uM | P35968 | Vascular endothelial growth factor receptor 2 | CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1 | 435.505 | 4.9494 | 94.32 | 7 | 31 | 1 | 7 | 0.438821 |
1y6b | 2.1 | 2,005 | AAX | A | 201 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P35968 | Vascular endothelial growth factor receptor 2 | COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1 | 476.558 | 4.8441 | 106.35 | 9 | 34 | 2 | 7 | 0.355812 |
1y6q | 2.2 | 2,005 | TDI | A | 233 | ki | = | 2 | pM | -11.69897 | MOAD | Ki=2.0pM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
1y6q | 2.2 | 2,005 | TDI | B | 234 | ki | = | 2 | pM | -11.69897 | MOAD | Ki=2.0pM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
1y6r | 2.2 | 2,005 | MTM | B | 234 | ki | = | 77 | pM | -10.113509 | MOAD | Ki=77.0pM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O | 296.376 | -1.3884 | 124.66 | 3 | 20 | 5 | 6 | 0.474908 |
1y6r | 2.2 | 2,005 | MTM | A | 233 | ki | = | 77 | pM | -10.113509 | MOAD | Ki=77.0pM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O | 296.376 | -1.3884 | 124.66 | 3 | 20 | 5 | 6 | 0.474908 |
1y7i | 2.1 | 2,004 | SAL | B | 503 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | Q6RYA0 | salicylic acid-binding protein 2 | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1y7i | 2.1 | 2,004 | SAL | A | 501 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | Q6RYA0 | salicylic acid-binding protein 2 | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1y8j | 2.25 | 2,005 | STS | A | 900 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P08473 | Neprilysin | SC[C@@H](Cc1ccccc1)c1nc2cnccc2[nH]1 | 269.373 | 3.214 | 41.57 | 4 | 19 | 2 | 3 | 0.714081 |
1y8o | 2.48 | 2,005 | ADP | A | 504 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | Q15120 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
1y8y | 1.996 | 2,005 | CT7 | A | 401 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P24941 | Cell division protein kinase 2 | CS(=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1 | 322.777 | 2.5298 | 76.36 | 3 | 21 | 1 | 6 | 0.749803 |
1y91 | 2.15 | 2,005 | CT9 | A | 401 | ic50 | = | 0.059 | uM | -7.229148 | MOAD | ic50=0.059uM | P24941 | Cell division protein kinase 2 | CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H]([NH3+])CC3)nc12 | 472.639 | 2.8116 | 119.27 | 7 | 33 | 3 | 7 | 0.48646 |
1y93 | 1.03 | 2,005 | HAE | A | 301 | kd | = | 8 | mM | -2.09691 | MOAD | Kd=8.0mM | P39900 | Macrophage metalloelastase | CC(=O)NO | 75.067 | -0.4883 | 49.33 | 0 | 5 | 2 | 2 | 0.301333 |
1ya3 | 2.34 | 2,005 | STR | A | 1001 | 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 |
1ya3 | 2.34 | 2,005 | STR | B | 2001 | 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 |
1ya3 | 2.34 | 2,005 | STR | C | 3001 | 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 |
1ybh | 2.5 | 2,006 | CIE | A | 695 | ki | = | 10.8 | nM | -7.966576 | MOAD | Ki=10.8nM | P17597 | Acetolactate synthase, chloroplast | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1 | 414.827 | 1.8257 | 136.58 | 6 | 27 | 2 | 8 | 0.539087 |
1yc1 | 1.7 | 2,005 | 4BC | A | 401 | kd | = | 0.68 | uM | -6.167491 | MOAD | Kd=0.68uM | P07900 | Heat shock protein HSP 90-alpha | CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O | 367.337 | 1.8095 | 127.73 | 4 | 27 | 3 | 7 | 0.641422 |
1yc3 | 2.12 | 2,005 | 4BC | A | 237 | kd | = | 0.68 | uM | -6.167491 | MOAD | Kd=0.68uM | P07900 | Heat shock protein HSP 90-alpha | CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O | 367.337 | 1.8095 | 127.73 | 4 | 27 | 3 | 7 | 0.641422 |
1yc4 | 1.81 | 2,005 | 43P | A | 301 | kd | = | 0.28 | uM | -6.552842 | MOAD | Kd=0.28uM | P07900 | Heat shock protein HSP 90-alpha | CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O | 270.292 | 2.4404 | 97.82 | 3 | 20 | 4 | 4 | 0.587212 |
1yc5 | 1.4 | 2,005 | NCA | A | 2001 | ic50 | = | 1 | mM | -3 | MOAD | ic50=1.0mM | Q9WYW0,P04637 | NAD-dependent deacetylase,Cellular tumor antigen p53 peptide | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
1yci | 2.7 | 2,005 | NDF | A | 400 | kd | = | 83,000 | nM | -4.080922 | BindingDB | Kd=83000nM | Q9NWT6 | Hypoxia-inducible factor 1 alpha inhibitor | O=C([O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] | 235.195 | -2.7863 | 109.36 | 4 | 17 | 1 | 5 | 0.567298 |
1yci | 2.7 | 2,005 | NDF | A | 401 | kd | = | 83,000 | nM | -4.080922 | BindingDB | Kd=83000nM | Q9NWT6 | Hypoxia-inducible factor 1 alpha inhibitor | O=C([O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] | 235.195 | -2.7863 | 109.36 | 4 | 17 | 1 | 5 | 0.567298 |
1ycm | NMR | 2,005 | NGH | A | 269 | ki | = | 4.3 | nM | -8.366532 | BindingDB | Ki=4.3nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 316.379 | 0.8473 | 95.94 | 7 | 21 | 2 | 5 | 0.574068 |
1yda | 2.1 | 1,995 | AZM | A | 264 | kd | = | 280 | nM | -6.552842 | MOAD | Kd=280.0nM | P00918 | CARBONIC ANHYDRASE II | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1ydb | 1.9 | 1,995 | AZM | A | 264 | kd | = | 5.8 | nM | -8.236572 | MOAD | Kd=5.8nM | P00918 | CARBONIC ANHYDRASE II | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1ydd | 2.1 | 1,995 | AZM | A | 264 | kd | = | 86 | nM | -7.065502 | MOAD | Kd=86.0nM | P00918 | CARBONIC ANHYDRASE II | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1ydk | 1.95 | 2,005 | GTX | A | 5100 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | P08263,P08263 | Glutathione S-transferase A1,Glutathione S-transferase A1 | 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 |
1ydk | 1.95 | 2,005 | GTX | B | 5200 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | P08263,P08263 | Glutathione S-transferase A1,Glutathione S-transferase A1 | 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 |
1ydr | 2.2 | 1,997 | IQP | E | 351 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P00517,P61925 | C-AMP-DEPENDENT PROTEIN KINASE,PROTEIN KINASE INHIBITOR PEPTIDE | C[C@H]1C[NH2+]CCN1S(=O)(=O)c1cccc2cnccc12 | 292.384 | 0.191 | 66.88 | 2 | 20 | 1 | 3 | 0.859119 |
1yds | 2.2 | 1,997 | IQS | E | 351 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P00517,P63249 | C-AMP-DEPENDENT PROTEIN KINASE,PROTEIN KINASE INHIBITOR PEPTIDE | C[NH2+]CCNS(=O)(=O)c1cccc2cnccc12 | 266.346 | -0.2937 | 75.67 | 5 | 18 | 2 | 3 | 0.730013 |
1ydt | 2.3 | 1,997 | IQB | E | 351 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P00517,P63249 | C-AMP-DEPENDENT PROTEIN KINASE,PROTEIN KINASE INHIBITOR PEPTIDE | O=S(=O)(NCC[NH2+]C/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 | 447.378 | 2.5524 | 75.67 | 8 | 27 | 2 | 3 | 0.521571 |
1yei | 1.9 | 1,999 | PGG | L | 551 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | Q58EU8 | PROTEIN (IG ANTIBODY D2.3 (LIGHT CHAIN)) | O=C([O-])CNC(=O)CCC[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1 | 344.216 | -0.8267 | 161.73 | 9 | 23 | 1 | 8 | 0.344709 |
1yej | 1.85 | 1,999 | PNF | L | 551 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | Q58EU8 | PROTEIN (IG ANTIBODY D2.3 (LIGHT CHAIN)) | O=C([O-])CCCCCNC(=O)CCC[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1 | 400.324 | 0.7337 | 161.73 | 13 | 27 | 1 | 8 | 0.219254 |
1yet | 1.9 | 1,998 | GDM | A | 275 | kd | = | 714 | nM | -6.146302 | BindingDB | IC50=42nM,Kd=714nM | P07900 | HEAT SHOCK PROTEIN 90 | COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O | 560.644 | 2.4084 | 163.48 | 4 | 40 | 3 | 9 | 0.345972 |
1yfz | 2.2 | 2,005 | IMP | A | 1210 | ki | = | 45 | uM | -4.346787 | MOAD | Ki=45.0uM | Q8R7L0 | Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1yfz | 2.2 | 2,005 | IMP | B | 2210 | ki | = | 45 | uM | -4.346787 | MOAD | Ki=45.0uM | Q8R7L0 | Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1ygc | 2.0 | 2,005 | 905 | H | 1 | ki | = | 0.35 | nM | -9.455932 | MOAD | Ki=0.35nM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | CCOc1cc(OCC)c(F)c([C@@H](Nc2ccc(C(N)=[NH2+])c(O)c2)C(=O)NS(=O)(=O)c2cccc(N)c2)c1 | 546.601 | 1.0336 | 191.59 | 11 | 38 | 6 | 8 | 0.115787 |
1yhl | 1.95 | 2,005 | RIS | A | 1400 | ic50 | = | 27 | nM | -7.568636 | BindingDB | IC50=27nM | Q8WS26 | farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
1yhs | 2.15 | 2,005 | STU | A | 306 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | 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 |
1yi1 | 2.9 | 2,006 | 1TB | A | 695 | ki | = | 253 | nM | -6.596879 | BindingDB | Ki=253nM | P17597 | Acetolactate synthase | COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1 | 395.397 | 0.50992 | 140.68 | 5 | 27 | 1 | 9 | 0.716729 |
1yi3 | 2.5 | 2,005 | LY2 | A | 306 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | 307.349 | 3.2966 | 42.68 | 2 | 23 | 0 | 4 | 0.728379 |
1yid | 2.4 | 2,005 | ATP | B | 3000 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | Q9RVD6 | tryptophanyl-tRNA synthetase | 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 |
1yim | 1.9 | 2,005 | CM4 | A | 600 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P03372 | Estrogen receptor | C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCC[NH+]3CCCC3)cc2)[C@H]1c1ccc(O)cc1 | 446.567 | 4.1763 | 63.36 | 6 | 33 | 3 | 4 | 0.531741 |
1yin | 2.2 | 2,005 | CM3 | A | 600 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | P03372 | Estrogen receptor | C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H]1c1ccc(O)cc1 | 478.584 | 4.7055 | 63.36 | 6 | 35 | 3 | 4 | 0.480466 |
1yjq | 2.09 | 2,005 | NAP | A | 501 | kd | = | 6.5 | uM | -5.187087 | MOAD | Kd=6.5uM | P0A9J4 | 2-dehydropantoate 2-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 |
1ykj | 2.0 | 2,005 | PHB | A | 1396 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P20586 | P-hydroxybenzoate hydroxylase | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1ykj | 2.0 | 2,005 | PHB | B | 2396 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P20586 | P-hydroxybenzoate hydroxylase | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1ykr | 1.8 | 2,006 | 628 | A | 299 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | P24941 | Cell division protein kinase 2 | NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1 | 461.33 | 4.2631 | 106.56 | 5 | 30 | 2 | 6 | 0.432174 |
1ym4 | 2.25 | 2,006 | GLU-ALA | X | 1-5 | ic50 | = | 0.039 | uM | -7.408935 | MOAD | ic50=0.039uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] | 641.743 | -4.8093 | 287.62 | 19 | 45 | 7 | 10 | 0.070596 |
1ym4 | 2.25 | 2,006 | GLU-ALA | Z | 1-5 | ic50 | = | 0.039 | uM | -7.408935 | MOAD | ic50=0.039uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] | 641.743 | -4.8093 | 287.62 | 19 | 45 | 7 | 10 | 0.070596 |
1ym4 | 2.25 | 2,006 | GLU-ALA | Y | 1-5 | ic50 | = | 0.039 | uM | -7.408935 | MOAD | ic50=0.039uM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] | 641.743 | -4.8093 | 287.62 | 19 | 45 | 7 | 10 | 0.070596 |
1ynd | 1.6 | 2,005 | SFA | B | 402 | ic50 | = | 3.6 | nM | -8.443697 | MOAD | ic50=3.6nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C | 1,090.41 | 5.4073 | 273.39 | 15 | 78 | 9 | 14 | 0.078593 |
1ynd | 1.6 | 2,005 | SFA | A | 401 | ic50 | = | 3.6 | nM | -8.443697 | MOAD | ic50=3.6nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1CC=CC=C[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C | 1,090.41 | 5.4073 | 273.39 | 15 | 78 | 9 | 14 | 0.078593 |
1yom | 2.9 | 2,006 | P01 | A | 1 | ic50 | = | 240 | nM | -6.619789 | BindingDB | IC50=240nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 | 388.903 | 4.233 | 87.89 | 7 | 27 | 3 | 7 | 0.560886 |
1yom | 2.9 | 2,006 | P01 | B | 2 | ic50 | = | 240 | nM | -6.619789 | BindingDB | IC50=240nM | P12931,P12931 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 | 388.903 | 4.233 | 87.89 | 7 | 27 | 3 | 7 | 0.560886 |
1yon | 1.95 | 2,006 | A2R | A | 501 | kd | = | 61 | uM | -4.21467 | MOAD | Kd=61.0uM | P0A9J4 | 2-dehydropantoate 2-reductase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 635.265 | -5.6937 | 349.37 | 11 | 40 | 5 | 22 | 0.143548 |
1you | 2.3 | 2,005 | PFD | B | 999 | ic50 | = | 0.87 | nM | -9.060481 | MOAD | ic50=0.87nM | P45452,P45452 | Collagenase 3,Collagenase 3 | CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O | 402.378 | 2.5282 | 102.96 | 8 | 29 | 2 | 6 | 0.519631 |
1you | 2.3 | 2,005 | PFD | A | 998 | ic50 | = | 0.87 | nM | -9.060481 | MOAD | ic50=0.87nM | P45452,P45452 | Collagenase 3,Collagenase 3 | CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O | 402.378 | 2.5282 | 102.96 | 8 | 29 | 2 | 6 | 0.519631 |
1yp0 | 1.5 | 2,005 | PEF | A | 201 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P33242 | nuclear receptor subfamily 5, group A, member 1 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC | 691.972 | 9.1475 | 138.83 | 37 | 47 | 1 | 8 | 0.038659 |
1yp6 | 1.8 | 2,005 | PRZ | A | 203 | kd | = | 0.47 | uM | -6.327902 | MOAD | Kd=0.47uM | P11588 | MAJOR URINARY PROTEIN 1 | COc1nccnc1CC(C)C | 166.224 | 1.6837 | 35.01 | 3 | 12 | 0 | 3 | 0.684918 |
1ype | 1.81 | 2,006 | UIP | H | 5555 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@H+]1CCC[C@@H]21 | 448.567 | 0.0351 | 94.82 | 5 | 33 | 3 | 3 | 0.444592 |
1ypg | 1.8 | 2,006 | UIR | H | 5555 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CC4)[C@H]3[C@@H]3CCC[N@@H+]32)cc1 | 460.578 | 0.0351 | 94.82 | 5 | 34 | 3 | 3 | 0.433717 |
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