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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6gcq | 1.58 | 2,019 | EUH | C | 302 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccc(SC(F)(F)F)cc2s1 | 250.27 | 3.4904 | 38.91 | 1 | 15 | 1 | 4 | 0.787275 |
6gcq | 1.58 | 2,019 | EUH | D | 302 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccc(SC(F)(F)F)cc2s1 | 250.27 | 3.4904 | 38.91 | 1 | 15 | 1 | 4 | 0.787275 |
6gcw | 2.0 | 2,019 | EUQ | A | 701 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | Q00944,Q00944 | Focal adhesion kinase 1,Focal adhesion kinase 1 | CCC(=O)NCCn1cc(C[NH2+]Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1 | 564.074 | 2.3581 | 155.36 | 13 | 40 | 5 | 9 | 0.165943 |
6gcw | 2.0 | 2,019 | EUQ | B | 701 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | Q00944,Q00944 | Focal adhesion kinase 1,Focal adhesion kinase 1 | CCC(=O)NCCn1cc(C[NH2+]Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1 | 564.074 | 2.3581 | 155.36 | 13 | 40 | 5 | 9 | 0.165943 |
6gcx | 1.553 | 2,019 | EUW | A | 701 | ic50 | = | 0.6 | nM | -9.221849 | MOAD | ic50=0.6nM | Q00944 | Focal adhesion kinase 1 | CCC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O | 577.045 | 3.123 | 166.24 | 13 | 41 | 6 | 10 | 0.102765 |
6gdc | 1.079 | 2,019 | FB2 | A | 306 | kd | = | 1,149,700 | nM | -2.939415 | BindingDB | Ki=1103nM,Kd=1149700nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
6gdc | 1.079 | 2,019 | FB2 | A | 305 | kd | = | 1,149,700 | nM | -2.939415 | BindingDB | Ki=1103nM,Kd=1149700nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
6gdm | 1.91 | 2,018 | F3Z | A | 404 | kd | = | 0.1 | nM | -10 | BindingDB | IC50=1.000000nM,Kd=0.100000nM | P28482 | Mitogen-activated protein kinase 1 | O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 588.696 | 2.274 | 124.44 | 7 | 44 | 3 | 7 | 0.266546 |
6gdp | 1.52 | 2,019 | EVW | A | 302 | ic50 | = | 18.5 | uM | -4.732828 | MOAD | ic50=18.5uM | O76290,O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1 | 359.454 | 4.3979 | 68.01 | 4 | 26 | 2 | 4 | 0.567446 |
6gdp | 1.52 | 2,019 | EVW | B | 302 | ic50 | = | 18.5 | uM | -4.732828 | MOAD | ic50=18.5uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1 | 359.454 | 4.3979 | 68.01 | 4 | 26 | 2 | 4 | 0.567446 |
6gdp | 1.52 | 2,019 | EVW | D | 302 | ic50 | = | 18.5 | uM | -4.732828 | MOAD | ic50=18.5uM | O76290,O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1 | 359.454 | 4.3979 | 68.01 | 4 | 26 | 2 | 4 | 0.567446 |
6gdq | 1.86 | 2,018 | EVK | A | 407 | kd | = | 0.316228 | nM | -9.5 | BindingDB | IC50=<0.300000nM,Kd=0.316228nM | P28482 | Mitogen-activated protein kinase 1 | CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1 | 433.339 | 4.6672 | 90.04 | 7 | 29 | 4 | 4 | 0.436155 |
6gdy | 2.04 | 2,019 | AKG | A | 402 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | Q6NYC1 | Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
6gdy | 2.04 | 2,019 | AKG | B | 402 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | Q6NYC1 | Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
6ge0 | 1.82 | 2,018 | EVQ | A | 406 | ic50 | = | 2.1 | nM | -8.677781 | MOAD | ic50=2.1nM | P28482 | Mitogen-activated protein kinase 1 | COc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 | 536.032 | 4.2297 | 105.68 | 8 | 38 | 2 | 7 | 0.444409 |
6ge7 | 2.3 | 2,018 | EW8 | A | 201 | kd | = | 0.867 | uM | -6.061981 | MOAD | Kd=0.867uM | P02754 | Beta-lactoglobulin | CCCCCCCCCCCCCCCCCCC(=O)[O-] | 297.503 | 5.3879 | 40.13 | 17 | 21 | 0 | 2 | 0.337728 |
6ge9 | 2.26 | 2,018 | ACO | A | 503 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | P9WMN3 | Bifunctional protein GlmU | 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 |
6geo | 1.5 | 2,019 | EW2 | A | 405 | kd | = | 3.31 | uM | -5.480172 | MOAD | Kd=3.31uM | P9WPP7 | Mycocyclosin synthase | Clc1[nH]c2ccccc2c1-c1nn(-c2ccccc2)cc1Cn1ccnc1 | 373.847 | 4.9188 | 51.43 | 4 | 27 | 1 | 4 | 0.485848 |
6geq | 1.6 | 2,019 | EW5 | A | 402 | kd | = | 218.6 | uM | -3.66035 | MOAD | Kd=218.6uM | P9WPP7 | Mycocyclosin synthase | O=C(NCc1ccncc1)c1cn(-c2ccccc2)nc1-c1ccncc1 | 355.401 | 3.2593 | 72.7 | 5 | 27 | 1 | 5 | 0.596335 |
6gev | 1.54 | 2,019 | EWN | A | 1104 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P08235 | Mineralocorticoid receptor | CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 | 384.407 | 3.6105 | 67.87 | 3 | 28 | 1 | 4 | 0.877897 |
6gey | 1.56 | 2,019 | EWT | A | 302 | ic50 | = | 5.4 | uM | -5.267606 | MOAD | ic50=5.4uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1 | 352.246 | 4.1153 | 68.01 | 3 | 22 | 2 | 4 | 0.745237 |
6gey | 1.56 | 2,019 | EWT | B | 302 | ic50 | = | 5.4 | uM | -5.267606 | MOAD | ic50=5.4uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1 | 352.246 | 4.1153 | 68.01 | 3 | 22 | 2 | 4 | 0.745237 |
6gey | 1.56 | 2,019 | EWT | C | 302 | ic50 | = | 5.4 | uM | -5.267606 | MOAD | ic50=5.4uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1 | 352.246 | 4.1153 | 68.01 | 3 | 22 | 2 | 4 | 0.745237 |
6gey | 1.56 | 2,019 | EWT | D | 302 | ic50 | = | 5.4 | uM | -5.267606 | MOAD | ic50=5.4uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1 | 352.246 | 4.1153 | 68.01 | 3 | 22 | 2 | 4 | 0.745237 |
6gf9 | 2.1 | 2,018 | X90 | A | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02754 | Beta-lactoglobulin | CCCCCCCCCCCCCCCCC(=O)[O-] | 269.449 | 4.6077 | 40.13 | 15 | 19 | 0 | 2 | 0.40732 |
6gfs | 2.0 | 2,018 | F15 | A | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02754 | Beta-lactoglobulin | CCCCCCCCCCCCCCC(=O)[O-] | 241.395 | 3.8275 | 40.13 | 13 | 17 | 0 | 2 | 0.459743 |
6gfz | 2.3 | 2,018 | EXE | C | 301 | kd | = | 3,080 | nM | -5.511449 | MOAD | Kd=3080.0nM | P40337,Q15369,P40337 | von Hippel-Lindau disease tumor suppressor,Elongin-C,von Hippel-Lindau disease tumor suppressor | CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C | 490.601 | 2.19532 | 111.63 | 6 | 34 | 3 | 6 | 0.574908 |
6gfz | 2.3 | 2,018 | EXE | F | 301 | kd | = | 3,080 | nM | -5.511449 | MOAD | Kd=3080.0nM | Q15369,P40337,P40337 | Elongin-C,von Hippel-Lindau disease tumor suppressor,von Hippel-Lindau disease tumor suppressor | CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C | 490.601 | 2.19532 | 111.63 | 6 | 34 | 3 | 6 | 0.574908 |
6gfz | 2.3 | 2,018 | EXE | I | 301 | kd | = | 3,080 | nM | -5.511449 | MOAD | Kd=3080.0nM | P40337 | von Hippel-Lindau disease tumor suppressor | CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C | 490.601 | 2.19532 | 111.63 | 6 | 34 | 3 | 6 | 0.574908 |
6gfz | 2.3 | 2,018 | EXE | L | 301 | kd | = | 3,080 | nM | -5.511449 | MOAD | Kd=3080.0nM | P40337 | von Hippel-Lindau disease tumor suppressor | CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C | 490.601 | 2.19532 | 111.63 | 6 | 34 | 3 | 6 | 0.574908 |
6gg8 | 1.8 | 2,019 | EY8 | A | 1102 | ki | = | 0.79 | nM | -9.102373 | MOAD | Ki=0.79nM | P08235 | Mineralocorticoid receptor | NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 | 421.406 | 0.8529 | 128.03 | 3 | 29 | 2 | 6 | 0.756378 |
6ggg | 1.71 | 2,019 | EYN | A | 1102 | ki | = | 0.63 | nM | -9.200659 | MOAD | Ki=0.63nM | P08235 | Mineralocorticoid receptor | CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 | 455.486 | 2.899 | 96.97 | 5 | 33 | 2 | 5 | 0.722807 |
6ggh | 1.7 | 2,019 | EYQ | A | 1201 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P23458,P23458 | Tyrosine-protein kinase JAK1,Tyrosine-protein kinase JAK1 | Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)[NH+]3CCN(C)CC3)cccc12 | 462.578 | 1.43912 | 107.45 | 6 | 34 | 4 | 5 | 0.443519 |
6ggh | 1.7 | 2,019 | EYQ | B | 1201 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P23458,P23458 | Tyrosine-protein kinase JAK1,Tyrosine-protein kinase JAK1 | Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)[NH+]3CCN(C)CC3)cccc12 | 462.578 | 1.43912 | 107.45 | 6 | 34 | 4 | 5 | 0.443519 |
6ggn | 2.0 | 2,018 | EYH | A | 201 | ic50 | = | 0.08 | nM | -10.09691 | MOAD | ic50=0.08nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 | 552.462 | 6.61164 | 82.37 | 6 | 38 | 0 | 7 | 0.267779 |
6ghh | 1.9 | 2,018 | TDA | A | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02754 | Beta-lactoglobulin | CCCCCCCCCCCCC(=O)[O-] | 213.341 | 3.0473 | 40.13 | 11 | 15 | 0 | 2 | 0.494841 |
6ghv | 2.1 | 2,019 | EZ8 | A | 1001 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | Q9NNX6,Q9NNX6 | CD209 antigen,CD209 antigen | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | 748.254 | -1.3471 | 245.39 | 16 | 52 | 8 | 13 | 0.079377 |
6ghv | 2.1 | 2,019 | EZ8 | B | 1001 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | Q9NNX6,Q9NNX6,Q9NNX6 | CD209 antigen,CD209 antigen,CD209 antigen | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | 748.254 | -1.3471 | 245.39 | 16 | 52 | 8 | 13 | 0.079377 |
6ghv | 2.1 | 2,019 | EZ8 | C | 1001 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | Q9NNX6,Q9NNX6,Q9NNX6 | CD209 antigen,CD209 antigen,CD209 antigen | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | 748.254 | -1.3471 | 245.39 | 16 | 52 | 8 | 13 | 0.079377 |
6ghv | 2.1 | 2,019 | EZ8 | D | 502 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | Q9NNX6,Q9NNX6,Q9NNX6 | CD209 antigen,CD209 antigen,CD209 antigen | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | 748.254 | -1.3471 | 245.39 | 16 | 52 | 8 | 13 | 0.079377 |
6ghv | 2.1 | 2,019 | EZ8 | E | 503 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | Q9NNX6,Q9NNX6 | CD209 antigen,CD209 antigen | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | 748.254 | -1.3471 | 245.39 | 16 | 52 | 8 | 13 | 0.079377 |
6ghv | 2.1 | 2,019 | EZ8 | F | 502 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | Q9NNX6,Q9NNX6,Q9NNX6 | CD209 antigen,CD209 antigen,CD209 antigen | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | 748.254 | -1.3471 | 245.39 | 16 | 52 | 8 | 13 | 0.079377 |
6gi6 | 1.98 | 2,018 | EZB | A | 501 | ic50 | = | 0.194 | uM | -6.712198 | MOAD | ic50=0.194uM | Q04771 | Activin receptor type-1 | Cc1c(-c2cccc3ncccc23)ccc2nc[nH]c(=O)c12 | 287.322 | 3.44672 | 58.64 | 1 | 22 | 1 | 3 | 0.583091 |
6gih | 1.96 | 2,018 | EZN | A | 403 | ic50 | = | 44,000 | nM | -4.356547 | BindingDB | IC50=44000nM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1cc(Cl)cc(-c2cccc3[nH]ccc23)c1 | 257.744 | 3.2302 | 43.43 | 2 | 18 | 2 | 0 | 0.708056 |
6gin | 2.2 | 2,018 | IR2 | A | 501 | ic50 | = | 0.032 | uM | -7.49485 | MOAD | ic50=0.032uM | Q04771 | Activin receptor type-1 | O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1 | 434.499 | 4.4375 | 60.25 | 3 | 33 | 0 | 6 | 0.420264 |
6gin | 2.2 | 2,018 | IR2 | B | 501 | ic50 | = | 0.032 | uM | -7.49485 | MOAD | ic50=0.032uM | Q04771 | Activin receptor type-1 | O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1 | 434.499 | 4.4375 | 60.25 | 3 | 33 | 0 | 6 | 0.420264 |
6gip | 2.17 | 2,018 | EUN | A | 501 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | Q04771 | Activin receptor type-1 | Cc1nc2ccc(-c3ccnc4ccccc34)c(C)c2c(=O)[nH]1 | 301.349 | 3.75514 | 58.64 | 1 | 23 | 1 | 3 | 0.582186 |
6gj4 | 2.4 | 2,018 | EZW | B | 503 | kd | = | 0 | M | -7.845098 | MOAD | Ka=70000000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | CC(=O)OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21 | 418.452 | 5.96 | 53.35 | 2 | 32 | 0 | 5 | 0.332027 |
6gj4 | 2.4 | 2,018 | EZW | D | 503 | kd | = | 0 | M | -7.845098 | MOAD | Ka=70000000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | CC(=O)OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21 | 418.452 | 5.96 | 53.35 | 2 | 32 | 0 | 5 | 0.332027 |
6gj5 | 1.499 | 2,019 | F0N | A | 203 | kd | = | 440 | uM | -3.356547 | MOAD | Kd=440.0uM | P01116 | GTPase KRas | O=C1N[C@H](c2c([C@H]3CCC[NH2+]3)[nH]c3ccccc23)c2ccccc21 | 318.4 | 2.399 | 61.5 | 2 | 24 | 3 | 1 | 0.667441 |
6gj5 | 1.499 | 2,019 | F0N | B | 203 | kd | = | 440 | uM | -3.356547 | MOAD | Kd=440.0uM | P01116 | GTPase KRas | O=C1N[C@H](c2c([C@H]3CCC[NH2+]3)[nH]c3ccccc23)c2ccccc21 | 318.4 | 2.399 | 61.5 | 2 | 24 | 3 | 1 | 0.667441 |
6gj6 | 1.761 | 2,019 | EZZ | A | 204 | kd | = | 20.4 | uM | -4.69037 | MOAD | Kd=20.4uM | P01116 | GTPase KRas | C[NH+](C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21 | 322.388 | 1.3508 | 69.56 | 3 | 24 | 4 | 2 | 0.587889 |
6gjb | 1.82 | 2,019 | F0H | A | 406 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | P28482 | Mitogen-activated protein kinase 1 | O=C(NCCC#Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1)O[C@H]1CC/C=C\CCC1 | 657.146 | 6.1748 | 131.26 | 9 | 47 | 3 | 9 | 0.110694 |
6gjd | 1.58 | 2,019 | F0E | A | 411 | ic50 | = | 0.022 | uM | -7.657577 | MOAD | ic50=0.022uM | P28482 | Mitogen-activated protein kinase 1 | O=C(NCCCNC(=O)c1cc(-c2n[nH]c3ccc(NC(=O)[C@@H]4CC[N@@H+](CC(=O)N5CCN(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1)OC1CCCCCCC1 | 843.026 | 4.233 | 191.87 | 13 | 62 | 5 | 10 | 0.107299 |
6gjw | 1.9 | 2,019 | F2H | C | 102 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)c1 | 866.842 | 3.758 | 328.13 | 10 | 58 | 4 | 15 | 0.142467 |
6gjw | 1.9 | 2,019 | F2H | D | 102 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)c1 | 866.842 | 3.758 | 328.13 | 10 | 58 | 4 | 15 | 0.142467 |
6gk6 | 1.6 | 2,018 | MYR | A | 502 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | A9ERX9 | Cytochrome P450 CYP267B1 protein | CCCCCCCCCCCCCC(=O)[O-] | 227.368 | 3.4374 | 40.13 | 12 | 16 | 0 | 2 | 0.479115 |
6gk9 | 2.54 | 2,019 | F2K | A | 501 | ic50 | = | 4,000 | nM | -5.39794 | BindingDB | IC50=4000nM | Q9HXM5,Q9HXM5 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 | 316.704 | 0.93478 | 124.76 | 1 | 22 | 3 | 5 | 0.721557 |
6gk9 | 2.54 | 2,019 | F2K | D | 501 | ic50 | = | 4,000 | nM | -5.39794 | BindingDB | IC50=4000nM | Q9HXM5,Q9HXM5 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 | 316.704 | 0.93478 | 124.76 | 1 | 22 | 3 | 5 | 0.721557 |
6gkj | 2.068 | 2,019 | MGP | A | 301 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
6gkj | 2.068 | 2,019 | MGP | B | 301 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
6gkj | 2.068 | 2,019 | MGP | C | 300 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
6gkj | 2.068 | 2,019 | MGP | D | 300 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
6gl3 | 2.77 | 2,018 | EMW | A | 801 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | Q9UBF8 | Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@@H](C)C2)c(C)c1 | 410.482 | 2.00512 | 114.43 | 3 | 30 | 2 | 8 | 0.678635 |
6gl8 | 1.4 | 2,018 | F3Q | A | 301 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | null | null | O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C[NH+]2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1 | 711.839 | 5.3864 | 97.91 | 7 | 53 | 2 | 7 | 0.235378 |
6gl9 | 1.7 | 2,018 | F3W | A | 1201 | ic50 | = | 135 | nM | -6.869666 | MOAD | ic50=135.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#C/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1 | 367.456 | 5.62158 | 70.29 | 3 | 28 | 1 | 4 | 0.47764 |
6gl9 | 1.7 | 2,018 | F3W | B | 1201 | ic50 | = | 135 | nM | -6.869666 | MOAD | ic50=135.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#C/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1 | 367.456 | 5.62158 | 70.29 | 3 | 28 | 1 | 4 | 0.47764 |
6gla | 1.92 | 2,018 | F4B | A | 1201 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 | 357.417 | 5.21458 | 83.43 | 3 | 27 | 1 | 5 | 0.509858 |
6gla | 1.92 | 2,018 | F4B | B | 1201 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 | 357.417 | 5.21458 | 83.43 | 3 | 27 | 1 | 5 | 0.509858 |
6glb | 2.0 | 2,018 | F48 | A | 1201 | ic50 | = | 129 | nM | -6.88941 | MOAD | ic50=129.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#CCCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 | 359.433 | 5.13398 | 83.43 | 4 | 27 | 1 | 5 | 0.547044 |
6glb | 2.0 | 2,018 | F48 | B | 1201 | ic50 | = | 129 | nM | -6.88941 | MOAD | ic50=129.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#CCCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 | 359.433 | 5.13398 | 83.43 | 4 | 27 | 1 | 5 | 0.547044 |
6glg | 1.313 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glh | 1.201 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6gll | 1.395 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6gll | 1.395 | 2,019 | BU8 | B | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glm | 1.6 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glp | 1.5 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639,P36639 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glp | 1.5 | 2,019 | BU8 | B | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639,P36639 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glq | 1.601 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639,P36639 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glq | 1.601 | 2,019 | BU8 | B | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639,P36639 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6glu | 1.7 | 2,019 | BU8 | A | 201 | kd | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1100nM,Kd=1300nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2ncccc2[nH]1 | 134.142 | 0.5401 | 67.59 | 0 | 10 | 2 | 3 | 0.552164 |
6gm9 | 1.089 | 2,019 | 4J8 | A | 306 | kd | = | 0.06 | nM | -10.221849 | BindingDB | Ki=320nM,Kd=0.060000nM,IC50=580nM | P00918 | Carbonic anhydrase 2 | Cc1ccc(S(N)(=O)=O)cc1 | 171.221 | 0.64242 | 60.16 | 1 | 11 | 1 | 2 | 0.67374 |
6gm9 | 1.089 | 2,019 | 4J8 | A | 305 | kd | = | 0.06 | nM | -10.221849 | BindingDB | Ki=320nM,Kd=0.060000nM,IC50=580nM | P00918 | Carbonic anhydrase 2 | Cc1ccc(S(N)(=O)=O)cc1 | 171.221 | 0.64242 | 60.16 | 1 | 11 | 1 | 2 | 0.67374 |
6gmx | 2.533 | 2,018 | F7B | B | 201 | kd | = | 6.7 | nM | -8.173925 | BindingDB | Kd=6.7nM | Q15370,P40337,Q15369 | Elongin-B,von Hippel-Lindau disease tumor suppressor,Elongin-C | O=C1CCSc2ccc(Cl)cc21 | 198.674 | 3.0185 | 17.07 | 0 | 12 | 0 | 2 | 0.637676 |
6gmx | 2.533 | 2,018 | F7B | K | 201 | kd | = | 6.7 | nM | -8.173925 | BindingDB | Kd=6.7nM | P40337,P40337,Q15370,Q15369 | von Hippel-Lindau disease tumor suppressor,von Hippel-Lindau disease tumor suppressor,Elongin-B,Elongin-C | O=C1CCSc2ccc(Cl)cc21 | 198.674 | 3.0185 | 17.07 | 0 | 12 | 0 | 2 | 0.637676 |
6gn1 | 2.6 | 2,018 | F4N | A | 502 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 | 452.29 | 2.96802 | 110.18 | 5 | 27 | 0 | 7 | 0.335913 |
6gn1 | 2.6 | 2,018 | F4N | B | 502 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 | 452.29 | 2.96802 | 110.18 | 5 | 27 | 0 | 7 | 0.335913 |
6gnj | 3.24 | 2,018 | F4W | C | 501 | ic50 | = | 6,918 | nM | -5.160019 | BindingDB | IC50=6918nM | Q93SQ1 | Exoenzyme S | O=C([O-])CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 | 263.298 | 0.1558 | 85.88 | 3 | 18 | 1 | 5 | 0.854075 |
6gnm | 2.24 | 2,018 | 27M | B | 201 | kd | = | 54.61 | uM | -4.262728 | MOAD | Kd=54.61uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=C(c1ccc(O)cc1O)c1ccc(O)cc1O | 246.218 | 1.74 | 97.99 | 2 | 18 | 4 | 5 | 0.604897 |
6gnm | 2.24 | 2,018 | 27M | C | 201 | kd | = | 54.61 | uM | -4.262728 | MOAD | Kd=54.61uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=C(c1ccc(O)cc1O)c1ccc(O)cc1O | 246.218 | 1.74 | 97.99 | 2 | 18 | 4 | 5 | 0.604897 |
6gnp | 2.019 | 2,018 | F4Z | A | 201 | kd | = | 28.41 | uM | -4.546529 | MOAD | Kd=28.41uM | Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin | O=c1[nH]c(Cl)c(Cl)cc1Cl | 198.436 | 2.3351 | 32.86 | 0 | 10 | 1 | 1 | 0.637806 |
6gnp | 2.019 | 2,018 | F4Z | D | 201 | kd | = | 28.41 | uM | -4.546529 | MOAD | Kd=28.41uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=c1[nH]c(Cl)c(Cl)cc1Cl | 198.436 | 2.3351 | 32.86 | 0 | 10 | 1 | 1 | 0.637806 |
6gnr | 1.4 | 2,018 | 6J3 | A | 201 | kd | = | 3.61 | uM | -5.442493 | MOAD | Kd=3.61uM | Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin | Cc1c(Cl)cccc1Nc1ncccc1C(=O)[O-] | 261.688 | 2.15052 | 65.05 | 3 | 18 | 1 | 4 | 0.919443 |
6gnr | 1.4 | 2,018 | 6J3 | B | 201 | kd | = | 3.61 | uM | -5.442493 | MOAD | Kd=3.61uM | Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin | Cc1c(Cl)cccc1Nc1ncccc1C(=O)[O-] | 261.688 | 2.15052 | 65.05 | 3 | 18 | 1 | 4 | 0.919443 |
6gnw | 1.75 | 2,018 | F52 | C | 201 | kd | = | 10.2 | uM | -4.9914 | MOAD | Kd=10.2uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=C([O-])COc1cc(Cl)c(Cl)cc1Cl | 254.476 | 1.7755 | 49.36 | 3 | 14 | 0 | 3 | 0.772601 |
6gnw | 1.75 | 2,018 | F52 | D | 201 | kd | = | 10.2 | uM | -4.9914 | MOAD | Kd=10.2uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=C([O-])COc1cc(Cl)c(Cl)cc1Cl | 254.476 | 1.7755 | 49.36 | 3 | 14 | 0 | 3 | 0.772601 |
6gon | 1.65 | 2,018 | 8PF | A | 201 | kd | = | 2.16 | uM | -5.665546 | MOAD | Kd=2.16uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 413.056 | 3.1104 | 40.13 | 6 | 25 | 0 | 2 | 0.628609 |
6gon | 1.65 | 2,018 | 8PF | D | 201 | kd | = | 2.16 | uM | -5.665546 | MOAD | Kd=2.16uM | Q9PTT3,Q9PTT3,Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin,Transthyretin,Transthyretin | O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 413.056 | 3.1104 | 40.13 | 6 | 25 | 0 | 2 | 0.628609 |
6goo | 1.8 | 2,018 | 8PF | A | 201 | kd | = | 2.16 | uM | -5.665546 | MOAD | Kd=2.16uM | Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin | O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 413.056 | 3.1104 | 40.13 | 6 | 25 | 0 | 2 | 0.628609 |
6goo | 1.8 | 2,018 | 8PF | B | 201 | kd | = | 2.16 | uM | -5.665546 | MOAD | Kd=2.16uM | Q9PTT3,Q9PTT3 | Transthyretin,Transthyretin | O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 413.056 | 3.1104 | 40.13 | 6 | 25 | 0 | 2 | 0.628609 |
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