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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6vkk | 2.1 | 2,020 | RPB | B | 1202 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,IC50=3.2nM,EC50=4.7nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | 324.379 | 1.9531 | 61.5 | 3 | 24 | 3 | 1 | 0.677486 |
6vkk | 2.1 | 2,020 | RPB | C | 1101 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,IC50=3.2nM,EC50=4.7nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | 324.379 | 1.9531 | 61.5 | 3 | 24 | 3 | 1 | 0.677486 |
6vkk | 2.1 | 2,020 | RPB | D | 1101 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,IC50=3.2nM,EC50=4.7nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | 324.379 | 1.9531 | 61.5 | 3 | 24 | 3 | 1 | 0.677486 |
6vlm | 2.32 | 2,020 | R2D | A | 301 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | P03367,P03367 | Integrase,Integrase | O=C([O-])Cc1sc2nc3ccccc3n2c1-c1ccc(Cl)cc1 | 341.799 | 3.1618 | 57.43 | 3 | 23 | 0 | 5 | 0.574846 |
6vlm | 2.32 | 2,020 | R2D | B | 302 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | P03367,P03367 | Integrase,Integrase | O=C([O-])Cc1sc2nc3ccccc3n2c1-c1ccc(Cl)cc1 | 341.799 | 3.1618 | 57.43 | 3 | 23 | 0 | 5 | 0.574846 |
6vlm | 2.32 | 2,020 | R2D | B | 301 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | P03367,P03367 | Integrase,Integrase | O=C([O-])Cc1sc2nc3ccccc3n2c1-c1ccc(Cl)cc1 | 341.799 | 3.1618 | 57.43 | 3 | 23 | 0 | 5 | 0.574846 |
6vlu | 1.6 | 2,020 | R2Y | A | 702 | ki | = | 149.1 | nM | -6.826522 | MOAD | Ki=149.1nM | P03951 | Coagulation factor XIa light chain | CC(C)C[C@@H]([NH2+]C1CCCCC1)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1 | 502.63 | 2.9802 | 104.93 | 8 | 36 | 3 | 4 | 0.516179 |
6vlv | 1.72 | 2,020 | R3A | A | 703 | ki | = | 5.33 | nM | -8.273273 | MOAD | Ki=5.33nM | P03951 | Coagulation factor XIa light chain | CC(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1)C(=O)N1CCOCC1 | 469.975 | -0.4644 | 152.24 | 6 | 31 | 4 | 5 | 0.329487 |
6vly | 1.86 | 2,020 | NAI | A | 302 | kd | = | 225 | nM | -6.647817 | MOAD | Kd=225.0nM | A0A174E195 | Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
6vly | 1.86 | 2,020 | NAI | B | 304 | kd | = | 225 | nM | -6.647817 | MOAD | Kd=225.0nM | A0A174E195 | Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
6vly | 1.86 | 2,020 | NAI | C | 303 | kd | = | 225 | nM | -6.647817 | MOAD | Kd=225.0nM | A0A174E195 | Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
6vly | 1.86 | 2,020 | NAI | D | 303 | kd | = | 225 | nM | -6.647817 | MOAD | Kd=225.0nM | A0A174E195 | Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
6vn2 | 2.93 | 2,020 | R44 | A | 601 | ic50 | = | 0.18 | nM | -9.744727 | BindingDB | IC50=0.180000nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c2O1)N1CC[NH2+]CC1 | 512.011 | 1.9748 | 96.42 | 4 | 35 | 1 | 6 | 0.540246 |
6vn2 | 2.93 | 2,020 | R44 | B | 601 | ic50 | = | 0.18 | nM | -9.744727 | BindingDB | IC50=0.180000nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c2O1)N1CC[NH2+]CC1 | 512.011 | 1.9748 | 96.42 | 4 | 35 | 1 | 6 | 0.540246 |
6vn3 | 2.73 | 2,020 | R3Y | A | 601 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM,EC50=560nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1C[NH2+]C[C@@H]1F | 474.965 | 3.23662 | 76.11 | 5 | 32 | 1 | 5 | 0.575905 |
6vn3 | 2.73 | 2,020 | R3Y | B | 601 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM,EC50=560nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1C[NH2+]C[C@@H]1F | 474.965 | 3.23662 | 76.11 | 5 | 32 | 1 | 5 | 0.575905 |
6vn4 | 2.69 | 2,020 | R4D | A | 601 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | C[C@H](Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 | 405.498 | 2.6288 | 75.43 | 5 | 30 | 1 | 5 | 0.708109 |
6vn4 | 2.69 | 2,020 | R4D | B | 601 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | C[C@H](Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 | 405.498 | 2.6288 | 75.43 | 5 | 30 | 1 | 5 | 0.708109 |
6vn5 | 2.9 | 2,020 | R41 | A | 601 | ic50 | = | 5,600 | nM | -5.251812 | BindingDB | IC50=5600nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | Nc1cc(-c2cc(Cl)cc3c2O[C@@H](C(=O)N2CC[NH2+]CC2)C3)ccn1 | 359.837 | 0.6933 | 85.06 | 2 | 25 | 2 | 4 | 0.825969 |
6vn5 | 2.9 | 2,020 | R41 | B | 601 | ic50 | = | 5,600 | nM | -5.251812 | BindingDB | IC50=5600nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | Nc1cc(-c2cc(Cl)cc3c2O[C@@H](C(=O)N2CC[NH2+]CC2)C3)ccn1 | 359.837 | 0.6933 | 85.06 | 2 | 25 | 2 | 4 | 0.825969 |
6vn8 | 1.9 | 2,021 | 3JW | A | 1201 | ic50 | = | 5.7 | nM | -8.244125 | BindingDB | IC50=5.7nM | O60674 | Tyrosine-protein kinase JAK2 | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | 371.426 | 1.09568 | 120.56 | 5 | 26 | 1 | 7 | 0.716703 |
6vn8 | 1.9 | 2,021 | 3JW | B | 1201 | ic50 | = | 5.7 | nM | -8.244125 | BindingDB | IC50=5.7nM | O60674 | Tyrosine-protein kinase JAK2 | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | 371.426 | 1.09568 | 120.56 | 5 | 26 | 1 | 7 | 0.716703 |
6vnd | 1.97 | 2,020 | R4P | A | 401 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1ccccc1-c1ccc(-c2cc(C(=O)[O-])c3c(c2)nnn3C)cc1 | 342.378 | 2.97422 | 70.84 | 3 | 26 | 0 | 5 | 0.573777 |
6vne | 2.32 | 2,021 | 2TA | A | 1201 | kd | = | 1.1 | nM | -8.958607 | BindingDB | IC50=3.0nM,Kd=1.1nM | O60674,O60674 | Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2 | Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 525.699 | 3.40652 | 109.68 | 10 | 37 | 4 | 7 | 0.321178 |
6vne | 2.32 | 2,021 | 2TA | B | 1201 | kd | = | 1.1 | nM | -8.958607 | BindingDB | IC50=3.0nM,Kd=1.1nM | O60674 | Tyrosine-protein kinase JAK2 | Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 525.699 | 3.40652 | 109.68 | 10 | 37 | 4 | 7 | 0.321178 |
6vnk | 2.0 | 2,021 | RXT | A | 1201 | kd | = | 0.036 | nM | -10.443697 | BindingDB | IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM | O60674,O60674 | Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vnk | 2.0 | 2,021 | RXT | B | 1201 | kd | = | 0.036 | nM | -10.443697 | BindingDB | IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM | O60674 | Tyrosine-protein kinase JAK2 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vnk | 2.0 | 2,021 | RXT | C | 1201 | kd | = | 0.036 | nM | -10.443697 | BindingDB | IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM | O60674 | Tyrosine-protein kinase JAK2 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vnk | 2.0 | 2,021 | RXT | D | 1201 | kd | = | 0.036 | nM | -10.443697 | BindingDB | IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM | O60674 | Tyrosine-protein kinase JAK2 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vns | 2.09 | 2,020 | R5D | A | 4000 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | N#C[C@@H]1C[C@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2 | 412.429 | 0.40268 | 131.99 | 7 | 30 | 3 | 9 | 0.595541 |
6vnv | 2.15 | 2,020 | R4Y | A | 4000 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | N#C[C@H]1C[C@@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2 | 412.429 | 0.40268 | 131.99 | 7 | 30 | 3 | 9 | 0.595541 |
6vnx | 2.18 | 2,020 | R4V | A | 4000 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F | 407.4 | 1.6889 | 87.97 | 5 | 29 | 2 | 7 | 0.784481 |
6vny | 2.3 | 2,020 | R4S | A | 4000 | ic50 | = | 139 | nM | -6.856985 | MOAD | ic50=139.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1 | 387.419 | 0.653 | 108.2 | 7 | 28 | 3 | 8 | 0.640225 |
6vod | 1.25 | 2,020 | T1R | B | 201 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | P03367,P03367 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4O[C@H]2C[C@H]34)cc1 | 588.723 | 3.1902 | 123.63 | 12 | 41 | 2 | 8 | 0.38768 |
6voe | 1.3 | 2,020 | T2R | B | 201 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3O[C@@H]1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 | 656.802 | 4.1431 | 152.46 | 13 | 46 | 3 | 10 | 0.244774 |
6vov | 1.95 | 2,020 | R6D | A | 701 | ic50 | = | 6.2 | nM | -8.207608 | MOAD | ic50=6.2nM | P43405 | Tyrosine-protein kinase SYK | Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CC[NH+](C5COC5)CC4)cc3)n2)n1 | 444.523 | 0.6158 | 110.93 | 5 | 33 | 3 | 9 | 0.410854 |
6vov | 1.95 | 2,020 | R6D | B | 701 | ic50 | = | 6.2 | nM | -8.207608 | MOAD | ic50=6.2nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CC[NH+](C5COC5)CC4)cc3)n2)n1 | 444.523 | 0.6158 | 110.93 | 5 | 33 | 3 | 9 | 0.410854 |
6vqf | 2.0 | 2,020 | R7V | A | 601 | ec50 | = | 12 | nM | -7.920819 | BindingDB | EC50=12nM | P51449 | Nuclear receptor ROR-gamma | C[C@H]1C[C@H](C(=O)[O-])CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12 | 666.607 | 5.1337 | 94.58 | 5 | 45 | 0 | 5 | 0.325974 |
6vql | 2.069 | 2,020 | R7S | A | 501 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1 | 429.521 | 3.848 | 99.17 | 8 | 30 | 4 | 7 | 0.434168 |
6vql | 2.069 | 2,020 | R7S | B | 501 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1 | 429.521 | 3.848 | 99.17 | 8 | 30 | 4 | 7 | 0.434168 |
6vql | 2.069 | 2,020 | R7S | C | 501 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1 | 429.521 | 3.848 | 99.17 | 8 | 30 | 4 | 7 | 0.434168 |
6vql | 2.069 | 2,020 | R7S | D | 501 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1 | 429.521 | 3.848 | 99.17 | 8 | 30 | 4 | 7 | 0.434168 |
6vre | 2.29 | 2,020 | RFG | A | 1002 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 | 405.422 | 2.1576 | 125.53 | 6 | 30 | 1 | 10 | 0.517162 |
6vre | 2.29 | 2,020 | RFG | B | 1001 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 | 405.422 | 2.1576 | 125.53 | 6 | 30 | 1 | 10 | 0.517162 |
6vrh | NMR | 2,020 | 8PR | A | 702 | kd | = | 0.13 | nM | -9.886057 | BindingDB | Ki=0.42nM,Kd=0.130000nM,IC50=0.200000nM | P31645 | Sodium-dependent serotonin transporter | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 330.379 | 2.3003 | 44.3 | 4 | 24 | 1 | 3 | 0.935494 |
6vs5 | 1.758 | 2,020 | 9FH | A | 203 | kd | = | 641 | uM | -3.193142 | MOAD | Kd=641.0uM | P9WNX1 | Dihydrofolate reductase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
6vs5 | 1.758 | 2,020 | 9FH | A | 202 | kd | = | 641 | uM | -3.193142 | MOAD | Kd=641.0uM | P9WNX1 | Dihydrofolate reductase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
6vs5 | 1.758 | 2,020 | 9FH | B | 203 | kd | = | 641 | uM | -3.193142 | MOAD | Kd=641.0uM | P9WNX1 | Dihydrofolate reductase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
6vs5 | 1.758 | 2,020 | 9FH | B | 202 | kd | = | 641 | uM | -3.193142 | MOAD | Kd=641.0uM | P9WNX1 | Dihydrofolate reductase | Cc1c(C(=O)[O-])cnn1-c1ccccc1 | 201.205 | 0.54422 | 57.95 | 2 | 15 | 0 | 4 | 0.712272 |
6vs9 | 1.842 | 2,020 | RK4 | A | 201 | kd | = | 3.2 | mM | -2.49485 | MOAD | Kd=3.2mM | A5U6B6,A5U6B6 | Dihydrofolate reductase,Dihydrofolate reductase | O=C([O-])c1cccc(C[NH+]2CCCCC2)c1 | 219.284 | -0.3811 | 44.57 | 3 | 16 | 1 | 2 | 0.752865 |
6vs9 | 1.842 | 2,020 | RK4 | B | 201 | kd | = | 3.2 | mM | -2.49485 | MOAD | Kd=3.2mM | A5U6B6 | Dihydrofolate reductase | O=C([O-])c1cccc(C[NH+]2CCCCC2)c1 | 219.284 | -0.3811 | 44.57 | 3 | 16 | 1 | 2 | 0.752865 |
6vsd | 1.693 | 2,020 | JBB | A | 201 | kd | = | 0.75 | mM | -3.124939 | MOAD | Kd=0.75mM | P9WNX1 | Dihydrofolate reductase | O=C([O-])c1cccc(CSc2cccs2)c1 | 249.336 | 2.4039 | 40.13 | 4 | 16 | 0 | 4 | 0.781166 |
6vsd | 1.693 | 2,020 | JBB | B | 201 | kd | = | 0.75 | mM | -3.124939 | MOAD | Kd=0.75mM | P9WNX1,P9WNX1 | Dihydrofolate reductase,Dihydrofolate reductase | O=C([O-])c1cccc(CSc2cccs2)c1 | 249.336 | 2.4039 | 40.13 | 4 | 16 | 0 | 4 | 0.781166 |
6vse | 1.758 | 2,020 | 4RG | B | 203 | kd | = | 0.5 | mM | -3.30103 | MOAD | Kd=0.5mM | P9WNX1,P9WNX1 | Dihydrofolate reductase,Dihydrofolate reductase | O=C([O-])c1cccc(COc2ccccc2)c1 | 227.239 | 1.6291 | 49.36 | 4 | 17 | 0 | 3 | 0.797189 |
6vsf | 2.012 | 2,020 | RKY | A | 201 | kd | = | 2.7 | mM | -2.568636 | MOAD | Kd=2.7mM | P9WNX1,P9WNX1 | Dihydrofolate reductase,Dihydrofolate reductase | O=C([O-])CCC(=O)c1ccc2c(c1)OCCCO2 | 249.242 | 0.5607 | 75.66 | 4 | 18 | 0 | 5 | 0.728676 |
6vsf | 2.012 | 2,020 | RKY | B | 201 | kd | = | 2.7 | mM | -2.568636 | MOAD | Kd=2.7mM | P9WNX1,P9WNX1 | Dihydrofolate reductase,Dihydrofolate reductase | O=C([O-])CCC(=O)c1ccc2c(c1)OCCCO2 | 249.242 | 0.5607 | 75.66 | 4 | 18 | 0 | 5 | 0.728676 |
6vsf | 2.012 | 2,020 | RKY | B | 202 | kd | = | 2.7 | mM | -2.568636 | MOAD | Kd=2.7mM | P9WNX1 | Dihydrofolate reductase | O=C([O-])CCC(=O)c1ccc2c(c1)OCCCO2 | 249.242 | 0.5607 | 75.66 | 4 | 18 | 0 | 5 | 0.728676 |
6vsn | 2.5 | 2,021 | RG4 | A | 1201 | ic50 | <= | 20 | nM | -7.69897 | BindingDB | IC50=<20.0nM | O60674 | Tyrosine-protein kinase JAK2 | N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vsn | 2.5 | 2,021 | RG4 | B | 1201 | ic50 | <= | 20 | nM | -7.69897 | BindingDB | IC50=<20.0nM | O60674,O60674 | Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2 | N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vsn | 2.5 | 2,021 | RG4 | C | 1201 | ic50 | <= | 20 | nM | -7.69897 | BindingDB | IC50=<20.0nM | O60674 | Tyrosine-protein kinase JAK2 | N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vsn | 2.5 | 2,021 | RG4 | D | 1201 | ic50 | <= | 20 | nM | -7.69897 | BindingDB | IC50=<20.0nM | O60674 | Tyrosine-protein kinase JAK2 | N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
6vsw | 3.202 | 2,020 | RG7 | A | 501 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM,IC50=28nM,EC50=109nM | P51449 | RAR-related orphan receptor C | C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F | 649.516 | 4.4208 | 128.7 | 8 | 40 | 3 | 7 | 0.363657 |
6vsw | 3.202 | 2,020 | RG7 | B | 501 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM,IC50=28nM,EC50=109nM | P51449 | RAR-related orphan receptor C | C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F | 649.516 | 4.4208 | 128.7 | 8 | 40 | 3 | 7 | 0.363657 |
6vtn | 2.25 | 2,020 | RL7 | A | 1001 | ic50 | = | 0.044 | uM | -7.356547 | MOAD | ic50=0.044uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1c(Cc2ccc(C(F)(F)F)cc2F)c[nH]c1C(=O)NC1CC1 | 340.32 | 3.96402 | 44.89 | 4 | 24 | 2 | 1 | 0.813145 |
6vty | 1.78 | 2,020 | RLA | A | 1001 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C | 325.33 | 4.41784 | 42.09 | 4 | 23 | 1 | 2 | 0.845725 |
6vty | 1.78 | 2,020 | RLA | B | 1001 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C | 325.33 | 4.41784 | 42.09 | 4 | 23 | 1 | 2 | 0.845725 |
6vty | 1.78 | 2,020 | RLA | C | 1001 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C | 325.33 | 4.41784 | 42.09 | 4 | 23 | 1 | 2 | 0.845725 |
6vty | 1.78 | 2,020 | RLA | D | 1001 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C | 325.33 | 4.41784 | 42.09 | 4 | 23 | 1 | 2 | 0.845725 |
6vub | 1.5 | 2,020 | RLG | A | 201 | ic50 | = | 629 | uM | -3.201349 | MOAD | ic50=629.0uM | O60885 | Bromodomain-containing protein 4 | CN1C[C@@H](c2ccccc2)CC1=O | 175.231 | 1.6323 | 20.31 | 1 | 13 | 0 | 1 | 0.634963 |
6vuc | 1.55 | 2,020 | RLS | A | 201 | ic50 | = | 144 | uM | -3.841638 | MOAD | ic50=144.0uM | O60885 | Bromodomain-containing protein 4 | CN1C[C@@H](c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O | 322.43 | 1.8069 | 57.69 | 3 | 22 | 0 | 3 | 0.852581 |
6vue | 2.28 | 2,020 | RP7 | A | 902 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | Q30W70 | Choline trimethylamine-lyase | C[N@@H+]1CC=C[C@H](O)C1 | 114.168 | -1.5682 | 24.67 | 0 | 8 | 2 | 1 | 0.365425 |
6vue | 2.28 | 2,020 | RP7 | B | 902 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | Q30W70 | Choline trimethylamine-lyase | C[N@@H+]1CC=C[C@H](O)C1 | 114.168 | -1.5682 | 24.67 | 0 | 8 | 2 | 1 | 0.365425 |
6vuj | 1.48 | 2,020 | RLY | A | 202 | ic50 | = | 35.2 | uM | -4.453457 | MOAD | ic50=35.2uM | O60885 | Bromodomain-containing protein 4 | CCN(CC)S(=O)(=O)c1ccc([C@@H]2CC(=O)N(C)C2)c(-c2ccc(OC)c(OC)c2)c1 | 446.569 | 3.347 | 76.15 | 8 | 31 | 0 | 5 | 0.621628 |
6vur | 2.2 | 2,020 | ROG | A | 501 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P9WFK7 | N-acetyltransferase Eis | C[N@@H+]1CCC[C@H](CSc2nc(N)c3c4c(sc3n2)CCCC4)C1 | 349.549 | 2.1691 | 56.24 | 3 | 23 | 2 | 5 | 0.658614 |
6vus | 2.28 | 2,020 | RNV | A | 501 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | P9WFK7 | N-acetyltransferase Eis | CC[NH+](CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3 | 394.59 | 1.2853 | 85.34 | 8 | 26 | 3 | 6 | 0.463969 |
6vux | 1.97 | 2,020 | H66 | A | 501 | ic50 | = | 0.68 | uM | -6.167491 | MOAD | ic50=0.68uM | P9WFK7 | N-acetyltransferase Eis | CC[C@H]1CCc2c(sc3nc(SCC(=O)NCC[NH+]4CCCCC4)nc(N)c23)C1 | 434.655 | 2.0655 | 85.34 | 7 | 29 | 3 | 6 | 0.45883 |
6vv1 | 2.45 | 2,020 | RMJ | A | 501 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P9WFK7 | N-acetyltransferase Eis | Nc1nc(SCC(=O)NCC[NH+]2CCCCC2)nc2sc3c(c12)CCC3 | 392.574 | 1.0393 | 85.34 | 6 | 26 | 3 | 6 | 0.505219 |
6vv3 | 2.4 | 2,020 | RM7 | A | 501 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | P9WFK7 | N-acetyltransferase Eis | Nc1nc(SCC(=O)NCC[NH+]2CCCCC2)nc2sc3c(c12)CCCCC3 | 420.628 | 1.8195 | 85.34 | 6 | 28 | 3 | 6 | 0.377078 |
6vv6 | 2.235 | 2,020 | RPJ | A | 203 | kd | = | 192 | uM | -3.716699 | MOAD | Kd=192.0uM | P9WNX1 | Dihydrofolate reductase | O=C([O-])c1cnn(-c2ccc(F)cc2)c1OCCCc1c[nH]c2ccccc12 | 378.383 | 2.8678 | 82.97 | 7 | 28 | 1 | 5 | 0.501446 |
6vv6 | 2.235 | 2,020 | RPJ | B | 203 | kd | = | 192 | uM | -3.716699 | MOAD | Kd=192.0uM | P9WNX1,P9WNX1 | Dihydrofolate reductase,Dihydrofolate reductase | O=C([O-])c1cnn(-c2ccc(F)cc2)c1OCCCc1c[nH]c2ccccc12 | 378.383 | 2.8678 | 82.97 | 7 | 28 | 1 | 5 | 0.501446 |
6vv7 | 1.999 | 2,020 | RPM | A | 203 | kd | = | 34 | uM | -4.468521 | MOAD | Kd=34.0uM | A5U6B6 | Dihydrofolate reductase | Cc1ccc2[nH]cc(CCCOc3c(C(=O)[O-])cnn3-c3ccccc3)c2c1 | 374.42 | 3.03712 | 82.97 | 7 | 28 | 1 | 5 | 0.504154 |
6vv7 | 1.999 | 2,020 | RPM | B | 203 | kd | = | 34 | uM | -4.468521 | MOAD | Kd=34.0uM | A5U6B6,A5U6B6 | Dihydrofolate reductase,Dihydrofolate reductase | Cc1ccc2[nH]cc(CCCOc3c(C(=O)[O-])cnn3-c3ccccc3)c2c1 | 374.42 | 3.03712 | 82.97 | 7 | 28 | 1 | 5 | 0.504154 |
6vvb | 1.45 | 2,020 | RQ4 | A | 201 | kd | = | 0.095 | mM | -4.022276 | MOAD | Kd=0.095mM | P9WNX1 | Dihydrofolate reductase | Cc1nc(C(F)(F)F)c(C(=O)[O-])cc1-c1nc(-c2ccccc2)cs1 | 363.34 | 3.56282 | 65.91 | 3 | 25 | 0 | 5 | 0.713638 |
6vve | 1.85 | 2,020 | IHP | A | 401 | kd | = | 315 | uM | -3.501689 | MOAD | Kd=315.0uM | Q5ZSB6 | Dot/Icm T4SS effector | O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] | 647.934 | -10.7166 | 434.52 | 12 | 36 | 0 | 24 | 0.177204 |
6vwc | 1.604 | 2,020 | RQ7 | A | 301 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | Q07817 | Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccncc4)c3)c(C(=O)[O-])n1)CC2 | 586.657 | 4.1766 | 128.96 | 7 | 43 | 1 | 10 | 0.295129 |
6vwc | 1.604 | 2,020 | RQ7 | B | 301 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | Q07817 | Bcl-2-like protein 1 | O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccncc4)c3)c(C(=O)[O-])n1)CC2 | 586.657 | 4.1766 | 128.96 | 7 | 43 | 1 | 10 | 0.295129 |
6vxh | NMR | 2,020 | STI | B | 701 | ic50 | = | 3,380 | nM | -5.471083 | BindingDB | IC50=3380nM | Q9UNQ0,Q9UNQ0 | Broad substrate specificity ATP-binding cassette transporter ABCG2,Broad substrate specificity ATP-binding cassette transporter ABCG2 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
6vxi | NMR | 2,020 | MIX | B | 701 | ic50 | = | 904 | nM | -6.043832 | BindingDB | IC50=904nM | Q9UNQ0,Q9UNQ0 | Broad substrate specificity ATP-binding cassette transporter ABCG2,Broad substrate specificity ATP-binding cassette transporter ABCG2 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21 | 446.504 | -2.1916 | 172.34 | 12 | 32 | 8 | 8 | 0.114422 |
6vxj | NMR | 2,020 | RS4 | B | 701 | ic50 | = | 176 | nM | -6.754487 | BindingDB | IC50=176nM | Q9UNQ0,Q9UNQ0 | Broad substrate specificity ATP-binding cassette transporter ABCG2,Broad substrate specificity ATP-binding cassette transporter ABCG2 | CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | 392.411 | 2.3476 | 101.65 | 2 | 29 | 2 | 7 | 0.50796 |
6vxq | 1.4 | 2,020 | RQS | A | 702 | ic50 | = | 3,700 | nM | -5.431798 | MOAD | ic50=3700.0nM | Q06187 | Tyrosine-protein kinase BTK | O=C(NCc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccccc1 | 328.375 | 3.5549 | 70.67 | 4 | 25 | 2 | 3 | 0.601636 |
6vxv | 1.6 | 2,020 | QRP | A | 402 | kd | = | 11.6 | uM | -4.935542 | MOAD | Kd=11.6uM | null | null | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 283.331 | 1.1998 | 65.2 | 2 | 21 | 2 | 2 | 0.869519 |
6vxv | 1.6 | 2,020 | QRP | A | 403 | kd | = | 11.6 | uM | -4.935542 | MOAD | Kd=11.6uM | null | null | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 283.331 | 1.1998 | 65.2 | 2 | 21 | 2 | 2 | 0.869519 |
6vza | 1.47 | 2,020 | QRP | A | 406 | kd | = | 25.6 | uM | -4.59176 | MOAD | Kd=25.6uM | null | null | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 283.331 | 1.1998 | 65.2 | 2 | 21 | 2 | 2 | 0.869519 |
6vza | 1.47 | 2,020 | QRP | A | 407 | kd | = | 25.6 | uM | -4.59176 | MOAD | Kd=25.6uM | null | null | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 283.331 | 1.1998 | 65.2 | 2 | 21 | 2 | 2 | 0.869519 |
6vzb | 1.68 | 2,020 | QRP | A | 402 | kd | = | 4.81 | uM | -5.317855 | MOAD | Kd=4.81uM | null | null | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 283.331 | 1.1998 | 65.2 | 2 | 21 | 2 | 2 | 0.869519 |
6vzb | 1.68 | 2,020 | QRP | A | 401 | kd | = | 4.81 | uM | -5.317855 | MOAD | Kd=4.81uM | null | null | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 283.331 | 1.1998 | 65.2 | 2 | 21 | 2 | 2 | 0.869519 |
6vzl | 2.07 | 2,021 | EDK | A | 501 | ki | = | 0.0497 | nM | -10.303644 | BindingDB | EC50=130nM,Ki=0.049700nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6vzl | 2.07 | 2,021 | EDK | B | 501 | ki | = | 0.0497 | nM | -10.303644 | BindingDB | EC50=130nM,Ki=0.049700nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6w06 | 1.55 | 2,020 | S5M | A | 1103 | ic50 | = | 142 | nM | -6.847712 | MOAD | ic50=142.0nM | Q06187 | Tyrosine-protein kinase BTK | CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2)cc1 | 384.483 | 4.8524 | 70.67 | 4 | 29 | 2 | 3 | 0.528176 |
6w07 | 1.51 | 2,020 | S9A | A | 901 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | Q06187 | Tyrosine-protein kinase BTK | Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 | 435.532 | 3.24792 | 97.2 | 7 | 32 | 2 | 7 | 0.591343 |
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