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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4fw5 | 1.99 | 2,013 | L58 | A | 302 | kd | = | 33.2 | nM | -7.478862 | BindingDB | Kd=33.2nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO | 393.237 | 2.1007 | 98.66 | 5 | 24 | 4 | 4 | 0.462014 |
4fw5 | 1.99 | 2,013 | L58 | B | 302 | kd | = | 33.2 | nM | -7.478862 | BindingDB | Kd=33.2nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO | 393.237 | 2.1007 | 98.66 | 5 | 24 | 4 | 4 | 0.462014 |
4fw5 | 1.99 | 2,013 | L58 | C | 302 | kd | = | 33.2 | nM | -7.478862 | BindingDB | Kd=33.2nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO | 393.237 | 2.1007 | 98.66 | 5 | 24 | 4 | 4 | 0.462014 |
4fw5 | 1.99 | 2,013 | L58 | D | 302 | kd | = | 33.2 | nM | -7.478862 | BindingDB | Kd=33.2nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO | 393.237 | 2.1007 | 98.66 | 5 | 24 | 4 | 4 | 0.462014 |
4fw6 | 1.83 | 2,013 | L59 | A | 302 | kd | = | 20.1 | nM | -7.696804 | BindingDB | Kd=20.1nM | P47205,P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase,UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO | 338.363 | 1.071 | 98.66 | 4 | 25 | 4 | 4 | 0.380691 |
4fw6 | 1.83 | 2,013 | L59 | B | 302 | kd | = | 20.1 | nM | -7.696804 | BindingDB | Kd=20.1nM | P47205,P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase,UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO | 338.363 | 1.071 | 98.66 | 4 | 25 | 4 | 4 | 0.380691 |
4fw6 | 1.83 | 2,013 | L59 | C | 302 | kd | = | 20.1 | nM | -7.696804 | BindingDB | Kd=20.1nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO | 338.363 | 1.071 | 98.66 | 4 | 25 | 4 | 4 | 0.380691 |
4fw6 | 1.83 | 2,013 | L59 | D | 302 | kd | = | 20.1 | nM | -7.696804 | BindingDB | Kd=20.1nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO | 338.363 | 1.071 | 98.66 | 4 | 25 | 4 | 4 | 0.380691 |
4fw7 | 1.7 | 2,013 | L63 | A | 302 | kd | = | 74.5 | nM | -7.127844 | BindingDB | Kd=74.5nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO | 314.341 | 1.3382 | 98.66 | 5 | 23 | 4 | 4 | 0.494224 |
4fw7 | 1.7 | 2,013 | L63 | B | 403 | kd | = | 74.5 | nM | -7.127844 | BindingDB | Kd=74.5nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO | 314.341 | 1.3382 | 98.66 | 5 | 23 | 4 | 4 | 0.494224 |
4fw7 | 1.7 | 2,013 | L63 | C | 302 | kd | = | 74.5 | nM | -7.127844 | BindingDB | Kd=74.5nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO | 314.341 | 1.3382 | 98.66 | 5 | 23 | 4 | 4 | 0.494224 |
4fw7 | 1.7 | 2,013 | L63 | D | 302 | kd | = | 74.5 | nM | -7.127844 | BindingDB | Kd=74.5nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO | 314.341 | 1.3382 | 98.66 | 5 | 23 | 4 | 4 | 0.494224 |
4fx3 | 2.75 | 2,013 | 60K | A | 301 | kd | = | 8.43 | nM | -8.074172 | BindingDB | koff=1.33E-02s-1,Kd=8.43nM,kon=9.39E+05M-1-s-1 | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)[O-])cc32)cc1 | 359.343 | -0.5342 | 153.78 | 4 | 25 | 3 | 7 | 0.623346 |
4fx3 | 2.75 | 2,013 | 60K | C | 301 | kd | = | 8.43 | nM | -8.074172 | BindingDB | koff=1.33E-02s-1,Kd=8.43nM,kon=9.39E+05M-1-s-1 | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)[O-])cc32)cc1 | 359.343 | -0.5342 | 153.78 | 4 | 25 | 3 | 7 | 0.623346 |
4fxq | 1.9599 | 2,012 | G9L | A | 501 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q4MV79 | Putative ADP-ribosyltransferase Certhrax | O=C(CC[NH+]1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 | 358.437 | 1.0108 | 57.61 | 3 | 26 | 2 | 2 | 0.860492 |
4fxq | 1.9599 | 2,012 | G9L | B | 501 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q4MV79 | Putative ADP-ribosyltransferase Certhrax | O=C(CC[NH+]1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 | 358.437 | 1.0108 | 57.61 | 3 | 26 | 2 | 2 | 0.860492 |
4fyo | 1.4 | 2,013 | 0VF | A | 701 | ic50 | = | 47 | nM | -7.327902 | MOAD | ic50=47.0nM | P43405 | Tyrosine-protein kinase SYK | COc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)[O-])cc4)C3)nc3scnc23)cc1OC | 519.563 | 2.2193 | 141.63 | 8 | 37 | 2 | 11 | 0.355809 |
4fyr | 1.91 | 2,012 | BES | A | 1014 | ki | = | 2,370 | nM | -5.625252 | BindingDB | IC50=20120nM,Ki=2370nM | P15144 | Aminopeptidase N | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
4fz6 | 1.85 | 2,013 | 0VG | A | 701 | ic50 | = | 127 | nM | -6.896196 | MOAD | ic50=127.0nM | P43405 | Tyrosine-protein kinase SYK | C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1 | 370.46 | 4.5236 | 58.35 | 4 | 28 | 1 | 6 | 0.572137 |
4fz7 | 1.75 | 2,013 | 0VH | A | 701 | ic50 | = | 79 | nM | -7.102373 | BindingDB | IC50=79nM | P43405 | Tyrosine-protein kinase SYK | CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3[NH3+])nnc2C(N)=O)n1 | 356.454 | 1.2415 | 133.46 | 6 | 26 | 4 | 6 | 0.615212 |
4fzj | 1.63 | 2,013 | 0W1 | A | 405 | kd | = | 0.74 | mM | -3.130768 | MOAD | Kd=0.74mM | P9WIL5 | Pantothenate synthetase | Cc1nn(C)c2sc(C(=O)[O-])cc12 | 195.223 | 0.30672 | 57.95 | 1 | 13 | 0 | 5 | 0.657501 |
4fzj | 1.63 | 2,013 | 0W1 | B | 402 | kd | = | 0.74 | mM | -3.130768 | MOAD | Kd=0.74mM | P9WIL5 | Pantothenate synthetase | Cc1nn(C)c2sc(C(=O)[O-])cc12 | 195.223 | 0.30672 | 57.95 | 1 | 13 | 0 | 5 | 0.657501 |
4fzj | 1.63 | 2,013 | 0W1 | B | 401 | kd | = | 0.74 | mM | -3.130768 | MOAD | Kd=0.74mM | P9WIL5 | Pantothenate synthetase | Cc1nn(C)c2sc(C(=O)[O-])cc12 | 195.223 | 0.30672 | 57.95 | 1 | 13 | 0 | 5 | 0.657501 |
4g0p | 1.8 | 2,012 | U5P | A | 801 | kd | = | 0.98 | mM | -3.008774 | MOAD | Kd=0.98mM | O04379 | Protein argonaute 1 | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
4g0q | 1.8 | 2,012 | C5P | A | 801 | kd | = | 3 | mM | -2.522879 | MOAD | Kd=3.0mM | O04379 | Protein argonaute 1 | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
4g0y | 1.65 | 2,012 | AMP | A | 801 | kd | = | 4.99 | mM | -2.301899 | MOAD | Kd=4.99mM | O04379 | Protein argonaute 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4g0z | 1.75 | 2,012 | 5GP | A | 801 | kd | = | 6.13 | mM | -2.21254 | MOAD | Kd=6.13mM | O04379 | Protein argonaute 1 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
4g11 | 3.4 | 2,012 | 0W7 | A | 1201 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1 | 314.345 | 0.7877 | 87.32 | 4 | 23 | 2 | 5 | 0.870953 |
4g16 | 2.3 | 2,013 | 0VM | A | 401 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q9Y6M4 | Casein kinase I isoform gamma-3 | N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1 | 395.344 | 5.38428 | 86.62 | 4 | 29 | 2 | 5 | 0.484181 |
4g17 | 2.1 | 2,013 | 0VN | A | 401 | ic50 | = | 0.029 | uM | -7.537602 | MOAD | ic50=0.029uM | Q9Y6M4 | Casein kinase I isoform gamma-3 | CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1 | 290.37 | 4.47568 | 64.5 | 2 | 22 | 2 | 3 | 0.731225 |
4g19 | 2.0 | 2,012 | GSH | A | 302 | ic50 | = | 261.5 | uM | -3.582528 | MOAD | ic50=261.5uM | I6ZUH3 | Glutathione transferase GTE1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
4g19 | 2.0 | 2,012 | GSH | B | 302 | ic50 | = | 261.5 | uM | -3.582528 | MOAD | ic50=261.5uM | I6ZUH3 | Glutathione transferase GTE1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
4g19 | 2.0 | 2,012 | GSH | C | 302 | ic50 | = | 261.5 | uM | -3.582528 | MOAD | ic50=261.5uM | I6ZUH3 | Glutathione transferase GTE1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
4g19 | 2.0 | 2,012 | GSH | D | 303 | ic50 | = | 261.5 | uM | -3.582528 | MOAD | ic50=261.5uM | I6ZUH3 | Glutathione transferase GTE1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
4g1f | 2.9 | 2,013 | 0WG | A | 800 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O | 391.249 | 0.3858 | 110.55 | 2 | 24 | 2 | 6 | 0.658323 |
4g1f | 2.9 | 2,013 | 0WG | B | 800 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O | 391.249 | 0.3858 | 110.55 | 2 | 24 | 2 | 6 | 0.658323 |
4g1f | 2.9 | 2,013 | 0WG | C | 800 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O | 391.249 | 0.3858 | 110.55 | 2 | 24 | 2 | 6 | 0.658323 |
4g1f | 2.9 | 2,013 | 0WG | D | 800 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O | 391.249 | 0.3858 | 110.55 | 2 | 24 | 2 | 6 | 0.658323 |
4g1w | 2.45 | 2,013 | G1W | A | 401 | ic50 | = | 58 | nM | -7.236572 | BindingDB | IC50=58nM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-Jun-amino-terminal kinase-interacting protein 1 | COC(=O)c1c(Cc2ccc(S(=O)(=O)CCO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1 | 495.528 | 3.2732 | 102.67 | 7 | 35 | 1 | 7 | 0.395007 |
4g1x | 1.3 | 2,012 | TQU | A | 410 | kd | = | 28 | uM | -4.552842 | MOAD | Kd=28.0uM | P9WPP7 | Cytochrome P450 121 | Nc1ccc2nccc(-n3cncn3)c2c1 | 211.228 | 1.3977 | 69.62 | 1 | 16 | 1 | 5 | 0.617475 |
4g2g | 2.25 | 2,012 | TDH | A | 408 | kd | ~ | 2.8 | mM | -2.552842 | MOAD | Kd~2.8mM | P9WPP7 | Cytochrome P450 121 | Oc1ccc(-c2cnnn2-c2ccc(O)cc2)cc1 | 253.261 | 2.3455 | 71.17 | 2 | 19 | 2 | 5 | 0.735001 |
4g2i | 1.8 | 2,012 | 0VQ | A | 501 | ec50 | = | 1.7 | nM | -8.769551 | BindingDB | EC50=1.7nM | P11473 | Vitamin D3 receptor | CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1 | 488.468 | 5.6617 | 60.69 | 9 | 34 | 3 | 3 | 0.315354 |
4g2j | 2.4 | 2,013 | 0WF | A | 903 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | O76083 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[N@H+]1C[C@@H](Oc2ccccc2)C1 | 380.472 | 1.6418 | 77.24 | 5 | 28 | 2 | 5 | 0.705541 |
4g2j | 2.4 | 2,013 | 0WF | B | 903 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | O76083 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[N@H+]1C[C@H](Oc2ccccc2)C1 | 380.472 | 1.6418 | 77.24 | 5 | 28 | 2 | 5 | 0.705541 |
4g2l | 3.0 | 2,013 | 0WL | A | 903 | ic50 | = | 32 | nM | -7.49485 | BindingDB | IC50=32nM | O76083 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[N@H+]1C[C@@H](c2ncccn2)C1 | 366.449 | 0.768 | 93.79 | 4 | 27 | 2 | 6 | 0.711279 |
4g2l | 3.0 | 2,013 | 0WL | B | 903 | ic50 | = | 32 | nM | -7.49485 | BindingDB | IC50=32nM | O76083 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[N@H+]1C[C@@H](c2ncccn2)C1 | 366.449 | 0.768 | 93.79 | 4 | 27 | 2 | 6 | 0.711279 |
4g2r | 2.28 | 2,014 | H1L | A | 501 | kd | = | 35.8 | uM | -4.446117 | MOAD | Kd=35.8uM | P9WQH5,P9WQH5 | AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase,AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-] | 360.695 | 3.0633 | 71.48 | 5 | 24 | 0 | 5 | 0.819133 |
4g2r | 2.28 | 2,014 | H1L | A | 502 | kd | = | 35.8 | uM | -4.446117 | MOAD | Kd=35.8uM | P9WQH5,P9WQH5 | AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase,AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-] | 360.695 | 3.0633 | 71.48 | 5 | 24 | 0 | 5 | 0.819133 |
4g2r | 2.28 | 2,014 | H1L | B | 502 | kd | = | 35.8 | uM | -4.446117 | MOAD | Kd=35.8uM | P9WQH5,P9WQH5 | AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase,AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-] | 360.695 | 3.0633 | 71.48 | 5 | 24 | 0 | 5 | 0.819133 |
4g2r | 2.28 | 2,014 | H1L | B | 501 | kd | = | 35.8 | uM | -4.446117 | MOAD | Kd=35.8uM | P9WQH5,P9WQH5 | AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase,AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-] | 360.695 | 3.0633 | 71.48 | 5 | 24 | 0 | 5 | 0.819133 |
4g2w | 2.28 | 2,013 | NI0 | A | 901 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 | 449.597 | 0.8695 | 96.8 | 8 | 31 | 2 | 5 | 0.623434 |
4g2y | 2.4 | 2,013 | NI5 | A | 904 | ic50 | > | 1,000 | nM | -6 | MOAD | ic50>1000.0nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2 | 433.554 | 0.2334 | 96.8 | 6 | 30 | 2 | 5 | 0.680087 |
4g31 | 2.28 | 2,012 | 0WH | A | 1102 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3 | Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 | 451.452 | 4.3681 | 77.04 | 3 | 33 | 1 | 5 | 0.501986 |
4g34 | 2.7 | 2,012 | 924 | A | 1101 | ic50 | >= | 300 | nM | -6.522879 | BindingDB | IC50=>300nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3 | Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12 | 385.492 | 4.6773 | 59.22 | 3 | 28 | 1 | 4 | 0.557109 |
4g46 | 1.52 | 2,012 | TTY | A | 406 | kd | ~ | 3 | mM | -2.522879 | MOAD | Kd~3.0mM | P9WPP7 | Cytochrome P450 121 | O=C([O-])c1coc2c1C(=O)CCC2 | 179.151 | 0.1621 | 70.34 | 1 | 13 | 0 | 4 | 0.615333 |
4g47 | 1.34 | 2,012 | TZF | A | 406 | kd | ~ | 1.7 | mM | -2.769551 | MOAD | Kd~1.7mM | P9WPP7 | Cytochrome P450 121 | Oc1ccc(-n2cncn2)cc1 | 161.164 | 0.9729 | 50.94 | 1 | 12 | 1 | 4 | 0.677626 |
4g48 | 1.5 | 2,012 | PZB | A | 405 | kd | = | 500 | uM | -3.30103 | MOAD | Kd=500.0uM | P9WPP7 | Cytochrome P450 121 | Oc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1 | 268.272 | 3.2802 | 78.37 | 3 | 20 | 3 | 4 | 0.680781 |
4g4p | 1.5 | 2,013 | GLN | A | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | Q837S0 | Amino acid ABC transporter, amino acid-binding/permease protein | NC(=O)CC[C@H]([NH3+])C(=O)[O-] | 146.146 | -3.3877 | 110.86 | 4 | 10 | 2 | 3 | 0.431057 |
4g5j | 2.8 | 2,012 | 0WM | A | 1102 | kd | = | 0.12 | nM | -9.920819 | BindingDB | IC50=0.500000nM,Kd=0.120000nM | P00533 | Epidermal growth factor receptor | C[NH+](C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 | 486.955 | 2.9728 | 89.81 | 8 | 34 | 3 | 6 | 0.42413 |
4g5j | 2.8 | 2,012 | 0WM | A | 1103 | kd | = | 0.12 | nM | -9.920819 | BindingDB | IC50=0.500000nM,Kd=0.120000nM | P00533 | Epidermal growth factor receptor | C[NH+](C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 | 486.955 | 2.9728 | 89.81 | 8 | 34 | 3 | 6 | 0.42413 |
4g6n | 2.0 | 2,012 | EK0 | A | 401 | ki | = | 5,248.1 | nM | -5.279998 | BindingDB | Ki=5248.1nM | P28482 | Mitogen-activated protein kinase 1 | Clc1ccc(-c2n[nH]c3c2CCCC3)cc1 | 232.714 | 3.6089 | 28.68 | 1 | 16 | 1 | 1 | 0.799644 |
4g7a | 1.8 | 2,013 | AZM | A | 302 | ki | = | 4.5 | nM | -8.346787 | BindingDB | Ki=4.5nM | B2V8E3 | Carbonate dehydratase | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
4g7a | 1.8 | 2,013 | AZM | B | 302 | ki | = | 4.5 | nM | -8.346787 | BindingDB | Ki=4.5nM | B2V8E3 | Carbonate dehydratase | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
4g8l | 2.8 | 2,012 | 25A | A | 401 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM,EC50=0.210000nM | Q05823,Q05823,Q05823 | 2-5A-dependent ribonuclease,2-5A-dependent ribonuclease,2-5A-dependent ribonuclease | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | 1,001.61 | -6.0258 | 507.07 | 16 | 67 | 7 | 34 | 0.044378 |
4g8l | 2.8 | 2,012 | 25A | B | 401 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM,EC50=0.210000nM | Q05823,Q05823,Q05823 | 2-5A-dependent ribonuclease,2-5A-dependent ribonuclease,2-5A-dependent ribonuclease | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | 1,001.61 | -6.0258 | 507.07 | 16 | 67 | 7 | 34 | 0.044378 |
4g8l | 2.8 | 2,012 | 25A | C | 401 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM,EC50=0.210000nM | Q05823,Q05823 | 2-5A-dependent ribonuclease,2-5A-dependent ribonuclease | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | 1,001.61 | -6.0258 | 507.07 | 16 | 67 | 7 | 34 | 0.044378 |
4g8l | 2.8 | 2,012 | 25A | D | 401 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM,EC50=0.210000nM | Q05823,Q05823,Q05823 | 2-5A-dependent ribonuclease,2-5A-dependent ribonuclease,2-5A-dependent ribonuclease | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | 1,001.61 | -6.0258 | 507.07 | 16 | 67 | 7 | 34 | 0.044378 |
4g8m | 2.05 | 2,012 | G8M | A | 301 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P19491 | Glutamate receptor 2 | [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@@H]1C(=O)[O-] | 172.16 | -3.8771 | 107.9 | 3 | 12 | 1 | 4 | 0.469316 |
4g8m | 2.05 | 2,012 | G8M | B | 901 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P19491 | Glutamate receptor 2 | [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@@H]1C(=O)[O-] | 172.16 | -3.8771 | 107.9 | 3 | 12 | 1 | 4 | 0.469316 |
4g8n | 2.3 | 2,012 | G8M | A | 301 | kd | = | 63 | nM | -7.200659 | MOAD | Kd=63.0nM | P42264 | Glutamate receptor, ionotropic kainate 3 | [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@@H]1C(=O)[O-] | 172.16 | -3.8771 | 107.9 | 3 | 12 | 1 | 4 | 0.469316 |
4g8r | 2.19 | 2,013 | 96P | B | 403 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | P05121 | Plasminogen activator inhibitor-1 | O=C(NC[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1 | 583.424 | 3.11 | 212.31 | 8 | 41 | 7 | 12 | 0.150571 |
4g8r | 2.19 | 2,013 | 96P | B | 402 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | P05121,P05121 | Plasminogen activator inhibitor-1,Plasminogen activator inhibitor-1 | O=C(NC[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1 | 583.424 | 3.11 | 212.31 | 8 | 41 | 7 | 12 | 0.150571 |
4g8v | 1.7 | 2,012 | 0EY | A | 201 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P61823 | Ribonuclease pancreatic | O=c1ccn(Cc2cn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)nn2)c(=O)[nH]1 | 325.281 | -3.2121 | 155.49 | 4 | 23 | 4 | 10 | 0.457513 |
4g8y | 1.8 | 2,012 | 0FT | A | 201 | ki | = | 25.8 | uM | -4.58838 | MOAD | Ki=25.8uM | P61823 | Ribonuclease pancreatic | Cc1cn(Cc2cn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)nn2)c(=O)[nH]c1=O | 339.308 | -2.90368 | 155.49 | 4 | 24 | 4 | 10 | 0.462024 |
4g8z | 1.75 | 2,013 | TOP | X | 301 | ki | = | 227 | nM | -6.643974 | MOAD | Ki=227.0nM | P16184 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
4g90 | 1.9 | 2,012 | 0G0 | A | 201 | ki | = | 30.8 | uM | -4.511449 | MOAD | Ki=30.8uM | P61823 | Ribonuclease pancreatic | O=c1[nH]c(=O)n(Cc2cn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)nn2)cc1F | 343.271 | -3.073 | 155.49 | 4 | 24 | 4 | 10 | 0.455542 |
4g95 | 1.35 | 2,014 | OAG | A | 201 | ki | = | 24.4 | nM | -7.61261 | MOAD | Ki=24.4nM | P00374 | Dihydrofolate reductase | Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1 | 335.198 | 3.1081 | 102.74 | 3 | 22 | 3 | 6 | 0.67953 |
4g9l | 1.88 | 2,013 | NGH | B | 307 | ki | = | 132 | nM | -6.879426 | BindingDB | Ki=132nM,IC50=6500nM | P08254 | Stromelysin-1 | COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 316.379 | 0.8473 | 95.94 | 7 | 21 | 2 | 5 | 0.574068 |
4g9r | 3.2 | 2,012 | B1E | A | 801 | ic50 | = | 2,640 | nM | -5.578396 | BindingDB | IC50=2640nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 | 451.53 | 5.039 | 99.81 | 5 | 34 | 2 | 6 | 0.442835 |
4g9r | 3.2 | 2,012 | B1E | B | 801 | ic50 | = | 2,640 | nM | -5.578396 | BindingDB | IC50=2640nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 | 451.53 | 5.039 | 99.81 | 5 | 34 | 2 | 6 | 0.442835 |
4ga8 | 1.942 | 2,013 | SBI | A | 402 | ic50 | = | 9,600 | nM | -5.017729 | BindingDB | IC50=9600nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1 | 236.202 | 0.6429 | 67.43 | 0 | 17 | 2 | 3 | 0.649534 |
4gab | 1.5971 | 2,013 | FID | A | 402 | ic50 | = | 33 | uM | -4.481486 | MOAD | ic50=33.0uM | O60218 | Aldo-keto reductase family 1 member B10 | 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 |
4gae | 2.3 | 2,013 | FOB | A | 502 | ki | = | 0.013 | uM | -7.886057 | MOAD | Ki=0.013uM | O96693 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast | CC(=O)N(O)CC[C@H](c1ccncc1)P(=O)([O-])[O-] | 272.197 | -0.3358 | 116.62 | 5 | 18 | 1 | 6 | 0.445102 |
4gae | 2.3 | 2,013 | FOQ | A | 503 | ki | = | 0.013 | uM | -7.886057 | MOAD | Ki=0.013uM | O96693 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast | CC(=O)N(O)CC[C@@H](c1ccncc1)P(=O)([O-])[O-] | 272.197 | -0.3358 | 116.62 | 5 | 18 | 1 | 6 | 0.445102 |
4gae | 2.3 | 2,013 | FOB | B | 502 | ki | = | 0.013 | uM | -7.886057 | MOAD | Ki=0.013uM | O96693 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast | CC(=O)N(O)CC[C@H](c1ccncc1)P(=O)([O-])[O-] | 272.197 | -0.3358 | 116.62 | 5 | 18 | 1 | 6 | 0.445102 |
4gae | 2.3 | 2,013 | FOQ | B | 503 | ki | = | 0.013 | uM | -7.886057 | MOAD | Ki=0.013uM | O96693 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast | CC(=O)N(O)CC[C@@H](c1ccncc1)P(=O)([O-])[O-] | 272.197 | -0.3358 | 116.62 | 5 | 18 | 1 | 6 | 0.445102 |
4gb9 | 2.438 | 2,012 | 0WR | A | 1201 | ic50 | = | 540 | nM | -6.267606 | BindingDB | IC50=540nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C[N@H+]3CC[C@H](C(C)(C)O)CC3)n(C)c2n1 | 534.689 | 1.1706 | 101.8 | 6 | 39 | 2 | 10 | 0.380323 |
4gbd | 1.975 | 2,013 | MCF | A | 501 | ki | = | 0.0048 | nM | -11.318759 | MOAD | Ki=0.0048nM | Q9HZ64 | Putative uncharacterized protein | CSC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)[C@H](O)[C@@H]1O | 315.375 | -2.7577 | 113.74 | 3 | 21 | 5 | 8 | 0.410591 |
4gbd | 1.975 | 2,013 | MCF | B | 501 | ki | = | 0.0048 | nM | -11.318759 | MOAD | Ki=0.0048nM | Q9HZ64 | Putative uncharacterized protein | CSC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)[C@H](O)[C@@H]1O | 315.375 | -2.7577 | 113.74 | 3 | 21 | 5 | 8 | 0.410591 |
4gbr | 3.993 | 2,012 | CAU | A | 500 | ki | = | 0.03 | nM | -10.522879 | BindingDB | Ki=0.030000nM | P07550 | Beta-2 adrenergic receptor | CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12 | 299.394 | 2.0326 | 61.86 | 6 | 22 | 3 | 2 | 0.65203 |
4gcj | 1.42 | 2,012 | X64 | A | 305 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | P24941 | Cyclin-dependent kinase 2 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-] | 419.444 | 2.2555 | 171.31 | 6 | 28 | 3 | 9 | 0.309928 |
4gd9 | 1.5 | 2,013 | BTN | A | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | 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 |
4gd9 | 1.5 | 2,013 | BTN | B | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | 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 |
4gd9 | 1.5 | 2,013 | BTN | C | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | 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 |
4gd9 | 1.5 | 2,013 | BTN | D | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | 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 |
4gda | 1.0 | 2,013 | BTN | A | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | Streptavidin,Streptavidin | 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 |
4gda | 1.0 | 2,013 | BTN | B | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | Streptavidin,Streptavidin | 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 |
4ge2 | 1.8 | 2,012 | 75A | A | 601 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P43378 | Tyrosine-protein phosphatase non-receptor type 9 | CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCCNC(=O)c1cccc(I)c1)C(N)=O | 678.367 | 0.4817 | 193.58 | 13 | 39 | 4 | 7 | 0.134485 |
4ge5 | 2.0 | 2,012 | A89 | A | 601 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | P43378 | Tyrosine-protein phosphatase non-receptor type 9 | Cc1cc(C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)C(=O)N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O)ccc1Br | 833.361 | 2.84652 | 193.58 | 14 | 46 | 4 | 7 | 0.109034 |
4ge6 | 1.4 | 2,012 | B26 | A | 601 | ki | = | 34 | nM | -7.468521 | MOAD | Ki=34.0nM | P43378,P43378 | Tyrosine-protein phosphatase non-receptor type 9,Tyrosine-protein phosphatase non-receptor type 9 | COc1cc(CC(=O)NC[C@@H](NC(=O)[C@H](CCCNC(=O)c2cccc(I)c2)NC(=O)[C@H](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)NC(=O)c2ccc(Br)c(C)c2)C(N)=O)ccc1O | 1,083.615 | 2.40442 | 281.24 | 21 | 64 | 7 | 11 | 0.03616 |
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