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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1n0t | 2.1 | 2,003 | AT1 | C | 266 | ic50 | = | 12.2 | uM | -4.91364 | MOAD | ic50=12.2uM | P19491 | Glutamate receptor 2 | CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-] | 320.238 | -2.875 | 166.22 | 6 | 21 | 1 | 8 | 0.545485 |
1n0t | 2.1 | 2,003 | AT1 | D | 266 | ic50 | = | 12.2 | uM | -4.91364 | MOAD | ic50=12.2uM | P19491 | Glutamate receptor 2 | CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-] | 320.238 | -2.875 | 166.22 | 6 | 21 | 1 | 8 | 0.545485 |
1n1g | 2.5 | 2,003 | BCP | A | 403 | ic50 | = | 5 | mM | -2.30103 | MOAD | ic50=5.0mM | P90551 | glycerol-3-phosphate dehydrogenase | Clc1nc(Br)nc2nc[nH]c12 | 233.456 | 1.7688 | 54.46 | 0 | 11 | 1 | 3 | 0.557207 |
1n1g | 2.5 | 2,003 | BCP | A | 402 | ic50 | = | 5 | mM | -2.30103 | MOAD | ic50=5.0mM | P90551 | glycerol-3-phosphate dehydrogenase | Clc1nc(Br)nc2nc[nH]c12 | 233.456 | 1.7688 | 54.46 | 0 | 11 | 1 | 3 | 0.557207 |
1n1m | 2.5 | 2,002 | A3M | A | 954 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P27487 | Dipeptidyl peptidase IV SOLUBLE FORM | CC(C)[C@H]([NH3+])C(=O)N1CCCC1 | 171.264 | -0.1247 | 47.95 | 2 | 12 | 1 | 1 | 0.618182 |
1n1m | 2.5 | 2,002 | A3M | B | 955 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P27487 | Dipeptidyl peptidase IV SOLUBLE FORM | CC(C)[C@H]([NH3+])C(=O)N1CCCC1 | 171.264 | -0.1247 | 47.95 | 2 | 12 | 1 | 1 | 0.618182 |
1n1v | 2.1 | 2,003 | DAN | A | 670 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | O44049 | Sialidase | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
1n2v | 2.1 | 2,003 | BDI | A | 900 | ki | = | 83 | uM | -4.080922 | MOAD | Ki=83.0uM | P28720 | Queuine tRNA-ribosyltransferase | CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1 | 208.221 | 0.2821 | 94.4 | 3 | 15 | 3 | 3 | 0.675808 |
1n3i | 1.9 | 2,003 | DIH | A | 401 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P9WIL5,P9WIL5 | Purine Nucleoside Phosphorylase,Purine Nucleoside Phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
1n3i | 1.9 | 2,003 | DIH | B | 402 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P9WIL5,P9WIL5 | Purine Nucleoside Phosphorylase,Purine Nucleoside Phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
1n3i | 1.9 | 2,003 | DIH | C | 403 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P9WIL5,P9WIL5 | Purine Nucleoside Phosphorylase,Purine Nucleoside Phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
1n3z | 1.65 | 2,003 | U3P | A | 125 | ki | = | 63,200 | nM | -4.199283 | BindingDB | Ki=63200nM | P00669 | Ribonuclease, seminal | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1n43 | 1.89 | 2,003 | BTN | A | 5100 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | Streptavidin,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 |
1n43 | 1.89 | 2,003 | BTN | B | 5200 | 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 |
1n43 | 1.89 | 2,003 | BTN | C | 5300 | 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 |
1n43 | 1.89 | 2,003 | BTN | D | 5400 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | Streptavidin,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 |
1n46 | 2.2 | 2,003 | PFA | A | 462 | ki | = | 0.03 | nM | -10.522879 | MOAD | Ki=0.03nM | P10828 | Thyroid hormone receptor Beta-1 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 | 367.405 | 3.15894 | 97.21 | 4 | 27 | 2 | 6 | 0.738173 |
1n46 | 2.2 | 2,003 | PFA | B | 463 | ki | = | 0.03 | nM | -10.522879 | MOAD | Ki=0.03nM | P10828 | Thyroid hormone receptor Beta-1 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 | 367.405 | 3.15894 | 97.21 | 4 | 27 | 2 | 6 | 0.738173 |
1n4h | 2.1 | 2,003 | REA | A | 500 | kd | = | 280 | nM | -6.552842 | MOAD | Kd=280.0nM | P45446 | Nuclear Receptor ROR-beta | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1n4k | 2.2 | 2,002 | I3P | A | 1000 | kd | = | 0.09 | nM | -10.045757 | MOAD | Kd=0.09nM | P11881 | Inositol 1,4,5-trisphosphate receptor type 1 | O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O | 414.045 | -7.2756 | 277.95 | 6 | 24 | 3 | 15 | 0.340261 |
1n51 | 2.3 | 2,003 | 01B-NH2 | B | 1-5 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P15034 | Xaa-Pro aminopeptidase | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(N)=O | 460.555 | -1.8275 | 160.68 | 8 | 33 | 4 | 5 | 0.358421 |
1n5r | 2.25 | 2,003 | PRM | A | 951 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P21836 | acetylcholinesterase | CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 414.597 | 4.9884 | 55.92 | 7 | 31 | 2 | 2 | 0.193729 |
1n5x | 2.8 | 2,003 | TEI | A | 3006 | ki | = | 120 | nM | -6.920819 | BindingDB | IC50=10.0nM,Ki=120nM | P80457,P80457 | Xanthine Dehydrogenase,Xanthine Dehydrogenase | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-] | 315.374 | 2.3885 | 86.04 | 5 | 22 | 0 | 6 | 0.845271 |
1n5x | 2.8 | 2,003 | TEI | B | 4006 | ki | = | 120 | nM | -6.920819 | BindingDB | IC50=10.0nM,Ki=120nM | P80457,P80457 | Xanthine Dehydrogenase,Xanthine Dehydrogenase | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-] | 315.374 | 2.3885 | 86.04 | 5 | 22 | 0 | 6 | 0.845271 |
1n6b | 2.3 | 2,003 | DMZ | A | 501 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P00179 | Cytochrome P450 2C5 | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | 327.409 | 3.00582 | 55.2 | 4 | 23 | 0 | 4 | 0.740022 |
1n7i | 2.8 | 2,003 | LY1 | B | 3003 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM | P11086 | Phenylethanolamine N-methyltransferase | Clc1ccc2c(c1Cl)C[NH2+]CCC2 | 217.119 | 2.003 | 16.61 | 0 | 13 | 1 | 0 | 0.684041 |
1n7i | 2.8 | 2,003 | LY1 | A | 3002 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM | P11086 | Phenylethanolamine N-methyltransferase | Clc1ccc2c(c1Cl)C[NH2+]CCC2 | 217.119 | 2.003 | 16.61 | 0 | 13 | 1 | 0 | 0.684041 |
1n7j | 2.7 | 2,003 | IDI | A | 3003 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P11086 | Phenylethanolamine N-methyltransferase | Ic1ccc2c(c1)C[NH2+]CC2 | 260.098 | 0.9107 | 16.61 | 0 | 11 | 1 | 0 | 0.667682 |
1n7j | 2.7 | 2,003 | IDI | B | 3002 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P11086 | Phenylethanolamine N-methyltransferase | Ic1ccc2c(c1)C[NH2+]CC2 | 260.098 | 0.9107 | 16.61 | 0 | 11 | 1 | 0 | 0.667682 |
1n8u | 1.8 | 2,003 | BDD | A | 411 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96 | chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8u | 1.8 | 2,003 | BDD | A | 413 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96 | chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8u | 1.8 | 2,003 | BDD | A | 412 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96 | chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8v | 1.39 | 2,003 | BDD | A | 502 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96,Q9NG96 | chemosensory protein,chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8v | 1.39 | 2,003 | BDD | A | 503 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96,Q9NG96 | chemosensory protein,chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8v | 1.39 | 2,003 | BDD | A | 501 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96 | chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8v | 1.39 | 2,003 | BDD | B | 511 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96 | chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8v | 1.39 | 2,003 | BDD | B | 512 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96,Q9NG96 | chemosensory protein,chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n8v | 1.39 | 2,003 | BDD | B | 513 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | Q9NG96,Q9NG96 | chemosensory protein,chemosensory protein | OCCCCCCCCCCCCBr | 265.235 | 4.2746 | 20.23 | 11 | 14 | 1 | 1 | 0.436558 |
1n9m | 1.6 | 2,003 | BTN | A | 5100 | 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 |
1n9m | 1.6 | 2,003 | BTN | B | 5200 | 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 |
1n9m | 1.6 | 2,003 | BTN | C | 5300 | 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 |
1n9m | 1.6 | 2,003 | BTN | D | 5400 | 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 |
1naa | 1.8 | 2,003 | ABL | A | 901 | ki | = | 0.25 | mM | -3.60206 | MOAD | Ki=0.25mM | Q01738,Q01738 | Cellobiose dehydrogenase,Cellobiose dehydrogenase | O=C1N[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 339.297 | -5.616 | 189.17 | 4 | 23 | 8 | 10 | 0.244988 |
1naa | 1.8 | 2,003 | ABL | B | 1901 | ki | = | 0.25 | mM | -3.60206 | MOAD | Ki=0.25mM | Q01738,Q01738 | Cellobiose dehydrogenase,Cellobiose dehydrogenase | O=C1N[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 339.297 | -5.616 | 189.17 | 4 | 23 | 8 | 10 | 0.244988 |
1nav | 2.5 | 2,003 | IH5 | A | 600 | ki | = | 7.18 | nM | -8.143876 | BindingDB | IC50=25nM,Ki=7.18nM,EC50=11nM | P10827 | hormone receptor alpha 1, THRA1 | CC(C)c1cc(Oc2c(Cl)cc(CC(=O)[O-])cc2Cl)ccc1O | 354.209 | 3.9071 | 69.59 | 5 | 23 | 1 | 4 | 0.884 |
1nax | 2.7 | 2,003 | IH5 | A | 501 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.1nM,Ki=0.37nM,EC50=1.12nM | P10828 | Thyroid hormone receptor beta-1 | CC(C)c1cc(Oc2c(Cl)cc(CC(=O)[O-])cc2Cl)ccc1O | 354.209 | 3.9071 | 69.59 | 5 | 23 | 1 | 4 | 0.884 |
1nc1 | 2.0 | 2,003 | MTH | B | 234 | ki | = | 0.75 | uM | -6.124939 | MOAD | Ki=0.75uM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 296.352 | -0.0043 | 106.42 | 3 | 20 | 3 | 8 | 0.731354 |
1nc1 | 2.0 | 2,003 | MTH | A | 233 | ki | = | 0.75 | uM | -6.124939 | MOAD | Ki=0.75uM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 296.352 | -0.0043 | 106.42 | 3 | 20 | 3 | 8 | 0.731354 |
1nc3 | 2.2 | 2,003 | FMC | A | 233 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
1nc3 | 2.2 | 2,003 | FMC | B | 234 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
1nd5 | 2.9 | 2,002 | 2BF | A | 6000 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM | P15309 | prostatic acid phosphatase | O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 | 276.252 | 0.3625 | 79.8 | 5 | 19 | 1 | 3 | 0.800787 |
1nd5 | 2.9 | 2,002 | 2BF | B | 6001 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM | P15309 | prostatic acid phosphatase | O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 | 276.252 | 0.3625 | 79.8 | 5 | 19 | 1 | 3 | 0.800787 |
1nd5 | 2.9 | 2,002 | 2BF | C | 6002 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM | P15309 | prostatic acid phosphatase | O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 | 276.252 | 0.3625 | 79.8 | 5 | 19 | 1 | 3 | 0.800787 |
1nd5 | 2.9 | 2,002 | 2BF | D | 6003 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM | P15309,P15309 | prostatic acid phosphatase,prostatic acid phosphatase | O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 | 276.252 | 0.3625 | 79.8 | 5 | 19 | 1 | 3 | 0.800787 |
1ndj | 1.81 | 2,003 | BTN | A | 5100 | 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 |
1ndj | 1.81 | 2,003 | BTN | B | 5200 | 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 |
1ndj | 1.81 | 2,003 | BTN | C | 5300 | 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 |
1ndj | 1.81 | 2,003 | BTN | D | 5400 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | Streptavidin,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 |
1ndv | 2.3 | 2,003 | FR0 | A | 1001 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P56658 | Adenosine deaminase | NC(N)=[NH+]c1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1 | 370.487 | 1.3455 | 119.61 | 5 | 25 | 5 | 5 | 0.268256 |
1ndw | 2.0 | 2,003 | FR2 | A | 1001 | ki | = | 5.9 | uM | -5.229148 | MOAD | Ki=5.9uM | P56658 | Adenosine Deaminase | NC(=O)c1cn([C@@H](CO)CCc2ccccc2)cn1 | 259.309 | 1.1482 | 81.14 | 6 | 19 | 2 | 4 | 0.816094 |
1ndy | 2.0 | 2,003 | FR3 | A | 1001 | ki | = | 0.68 | uM | -6.167491 | MOAD | Ki=0.68uM | P56658 | Adenosine Deaminase | NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1 | 309.369 | 2.3014 | 81.14 | 6 | 23 | 2 | 4 | 0.732843 |
1ndz | 2.0 | 2,003 | FR5 | A | 1001 | ki | = | 7.7 | nM | -8.113509 | MOAD | Ki=7.7nM | P56658 | Adenosine Deaminase | Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21 | 499.575 | 3.0184 | 132.99 | 10 | 37 | 3 | 8 | 0.271672 |
1nf3 | 2.1 | 2,003 | GNP | A | 200 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P60953 | G25K GTP-binding protein, placental isoform | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
1nf3 | 2.1 | 2,003 | GNP | B | 202 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P60953 | G25K GTP-binding protein, placental isoform | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
1nf7 | 2.65 | 2,004 | MYD | A | 701 | ki | = | 250 | nM | -6.60206 | BindingDB | Ki=250nM | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | COc1c(C)c2c(c(O)c1CCO[P@](=O)([O-])C[P@](=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2 | 643.439 | -0.93908 | 273.79 | 11 | 43 | 4 | 18 | 0.14489 |
1nf7 | 2.65 | 2,004 | MYD | B | 702 | ki | = | 250 | nM | -6.60206 | BindingDB | Ki=250nM | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | COc1c(C)c2c(c(O)c1CCO[P@](=O)([O-])C[P@](=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2 | 643.439 | -0.93908 | 273.79 | 11 | 43 | 4 | 18 | 0.14489 |
1nf8 | 1.6 | 2,003 | ISC | A | 220 | kd | = | 0.015 | uM | -7.823909 | MOAD | Kd=0.015uM | P0DPB9 | phenazine biosynthesis protein phzD | C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] | 224.168 | -2.7578 | 109.72 | 4 | 16 | 1 | 6 | 0.408956 |
1nfs | 1.96 | 2,003 | DED | A | 301 | kd | < | 0.12 | nM | -9.920819 | MOAD | Kd<0.12nM | Q46822 | ISOPENTENYL-DIPHOSPHATE DELTA-ISOMERASE | C[NH+](C)CCO[P@](=O)([O-])OP(=O)([O-])[O-] | 247.08 | -3.5388 | 126.22 | 6 | 14 | 1 | 7 | 0.48138 |
1nfs | 1.96 | 2,003 | DED | B | 302 | kd | < | 0.12 | nM | -9.920819 | MOAD | Kd<0.12nM | Q46822 | ISOPENTENYL-DIPHOSPHATE DELTA-ISOMERASE | C[NH+](C)CCO[P@](=O)([O-])OP(=O)([O-])[O-] | 247.08 | -3.5388 | 126.22 | 6 | 14 | 1 | 7 | 0.48138 |
1nfu | 2.05 | 2,003 | RRP | A | 301 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | P00742,P00742 | COAGULATION FACTOR XA, HEAVY CHAIN,COAGULATION FACTOR XA, LIGHT CHAIN | NC(=[NH2+])c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 | 463.992 | 1.0522 | 109.3 | 5 | 30 | 2 | 4 | 0.435049 |
1nfw | 2.1 | 2,003 | RRR | A | 301 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P00742,P00742 | COAGULATION FACTOR XA, heavy chain,COAGULATION FACTOR XA, light chain | O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1 | 436.946 | 2.9227 | 86.37 | 5 | 28 | 1 | 5 | 0.665798 |
1nfx | 2.15 | 2,003 | RDR | A | 301 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P00742,P00742 | COAGULATION FACTOR XA, heavy chain,Coagulation factor XA, light chain | O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO | 505.021 | 2.9298 | 95.74 | 6 | 33 | 1 | 7 | 0.435335 |
1nfy | 2.1 | 2,003 | RTR | A | 301 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | P00742,P00742 | Coagulation factor XA, heavy chain,Coagulation factor XA, light chain | NC(=[NH2+])c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 | 463.992 | 1.0522 | 109.3 | 5 | 30 | 2 | 4 | 0.435049 |
1nh0 | 1.03 | 2,004 | KI2-NH2 | I | 1-5 | ki | = | 0.18 | nM | -9.744727 | MOAD | Ki=0.18nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 731.759 | -1.8724 | 269.21 | 21 | 53 | 6 | 11 | 0.07064 |
1nh0 | 1.03 | 2,004 | KI2-NH2 | J | 1-5 | ki | = | 0.18 | nM | -9.744727 | MOAD | Ki=0.18nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 731.759 | -1.8724 | 269.21 | 21 | 53 | 6 | 11 | 0.07064 |
1nhb | 1.8 | 1,995 | PYJ | A | 401 | kd | = | 0.000068 | M | -4.170262 | MOAD | Ka=14800.0M^-1 | P00720 | T4 LYSOZYME | CCc1ccccc1 | 106.168 | 2.249 | 0 | 1 | 8 | 0 | 0 | 0.514758 |
1nhg | 2.43 | 2,003 | TCL | A | 500 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | Q9BH77,Q9BH77 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1nhg | 2.43 | 2,003 | TCL | B | 600 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | Q9BH77,Q9BH77 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1nhu | 2.0 | 2,003 | 153 | A | 5001 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P26663 | HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE | O=C([O-])[C@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl | 495.304 | 5.0158 | 60.44 | 7 | 33 | 0 | 3 | 0.463014 |
1nhu | 2.0 | 2,003 | 153 | B | 6001 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P26663 | HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE | O=C([O-])[C@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl | 495.304 | 5.0158 | 60.44 | 7 | 33 | 0 | 3 | 0.463014 |
1nhw | 2.35 | 2,003 | TCC | B | 700 | ki | = | 14.3 | uM | -4.844664 | MOAD | Ki=14.3uM | Q9BH77,Q9BH77 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Oc1ccccc1Nc1ccc(Cl)cc1Cl | 254.116 | 4.4426 | 32.26 | 2 | 16 | 2 | 2 | 0.776072 |
1nhw | 2.35 | 2,003 | TCC | A | 600 | ki | = | 14.3 | uM | -4.844664 | MOAD | Ki=14.3uM | Q9BH77,Q9BH77 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Oc1ccccc1Nc1ccc(Cl)cc1Cl | 254.116 | 4.4426 | 32.26 | 2 | 16 | 2 | 2 | 0.776072 |
1nhx | 2.1 | 2,003 | FTB | A | 704 | ic50 | = | 2.11 | uM | -5.675718 | MOAD | ic50=2.11uM | P35558 | PHOSPHOENOLPYRUVATE CARBOXYKINASE, CYTOSOLIC | CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21 | 463.513 | 3.423 | 101.78 | 8 | 34 | 2 | 6 | 0.418022 |
1nhz | 2.3 | 2,003 | 486 | A | 800 | kd | = | 15 | nM | -7.823909 | BindingDB | IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM | P04150 | GLUCOCORTICOID RECEPTOR | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 429.604 | 5.4065 | 40.54 | 2 | 32 | 1 | 3 | 0.639526 |
1ni1 | 2.3 | 2,004 | 2C5 | B | 10 | ic50 | = | 0.9 | nM | -9.045757 | MOAD | ic50=0.9nM | Q04631,Q02293 | Protein farnesyltransferase alpha subunit,Protein farnesyltransferase beta subunit | Cn1cncc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 | 474.351 | 5.83846 | 87.52 | 6 | 33 | 0 | 6 | 0.327909 |
1niu | 2.2 | 2,003 | DCS | A | 800 | ki | = | 0.08 | uM | -7.09691 | MOAD | Ki=0.08uM | P10724,P10724 | Alanine Racemase,Alanine Racemase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@@H]2CONC2=O)c1O | 332.229 | -3.06568 | 160.48 | 6 | 22 | 3 | 8 | 0.46255 |
1niu | 2.2 | 2,003 | DCS | B | 900 | ki | = | 0.08 | uM | -7.09691 | MOAD | Ki=0.08uM | P10724,P10724 | Alanine Racemase,Alanine Racemase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@@H]2CONC2=O)c1O | 332.229 | -3.06568 | 160.48 | 6 | 22 | 3 | 8 | 0.46255 |
1nja | 2.5 | 1,996 | DCM | A | 317 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | P00469 | THYMIDYLATE SYNTHASE | Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1 | 305.183 | -2.6808 | 162.79 | 4 | 20 | 2 | 10 | 0.563897 |
1njc | 2.5 | 1,996 | DCM | A | 317 | kd | = | 2.8 | uM | -5.552842 | MOAD | Kd=2.8uM | P00469 | THYMIDYLATE SYNTHASE | Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1 | 305.183 | -2.6808 | 162.79 | 4 | 20 | 2 | 10 | 0.563897 |
1njd | 2.2 | 1,996 | UMP | A | 317 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P00469 | THYMIDYLATE SYNTHASE | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
1nje | 2.3 | 1,996 | DCM | A | 317 | kd | = | 160 | uM | -3.79588 | MOAD | Kd=160.0uM | P00469 | THYMIDYLATE SYNTHASE | Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1 | 305.183 | -2.6808 | 162.79 | 4 | 20 | 2 | 10 | 0.563897 |
1njf | 2.3 | 2,003 | AGS | D | 302 | kd | = | 0.62 | uM | -6.207608 | MOAD | Kd=0.62uM | P06710,P06710 | DNA polymerase III subunit gamma,DNA polymerase III subunit gamma | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
1njf | 2.3 | 2,003 | ADP | C | 302 | kd | = | 1.03 | uM | -5.987163 | MOAD | Kd=1.03uM | P06710,P06710 | DNA polymerase III subunit gamma,DNA polymerase III subunit gamma | 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 |
1njf | 2.3 | 2,003 | AGS | A | 402 | kd | = | 0.62 | uM | -6.207608 | MOAD | Kd=0.62uM | P06710,P06710 | DNA polymerase III subunit gamma,DNA polymerase III subunit gamma | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
1njf | 2.3 | 2,003 | AGS | B | 302 | kd | = | 0.62 | uM | -6.207608 | MOAD | Kd=0.62uM | P06710,P06710 | DNA polymerase III subunit gamma,DNA polymerase III subunit gamma | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
1njj | 2.45 | 2,003 | GET | A | 601 | ki | = | 8 | mM | -2.09691 | MOAD | Ki=8.0mM | Q9TZZ6 | ornithine decarboxylase | C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O | 500.59 | -8.7896 | 257.83 | 6 | 34 | 10 | 10 | 0.164561 |
1njj | 2.45 | 2,003 | ORX | A | 602 | kd | = | 0.27 | mM | -3.568636 | MOAD | Kd=0.27mM | Q9TZZ6,Q9TZZ6 | ornithine decarboxylase,ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@H](CCC[NH3+])C(=O)[O-])c1O | 362.299 | -4.35508 | 189.92 | 10 | 24 | 3 | 8 | 0.347703 |
1njj | 2.45 | 2,003 | GET | B | 602 | ki | = | 8 | mM | -2.09691 | MOAD | Ki=8.0mM | Q9TZZ6 | ornithine decarboxylase | C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O | 500.59 | -8.7896 | 257.83 | 6 | 34 | 10 | 10 | 0.164561 |
1njj | 2.45 | 2,003 | ORX | B | 603 | kd | = | 0.27 | mM | -3.568636 | MOAD | Kd=0.27mM | Q9TZZ6,Q9TZZ6 | ornithine decarboxylase,ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@H](CCC[NH3+])C(=O)[O-])c1O | 362.299 | -4.35508 | 189.92 | 10 | 24 | 3 | 8 | 0.347703 |
1njj | 2.45 | 2,003 | GET | C | 603 | ki | = | 8 | mM | -2.09691 | MOAD | Ki=8.0mM | Q9TZZ6 | ornithine decarboxylase | C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O | 500.59 | -8.7896 | 257.83 | 6 | 34 | 10 | 10 | 0.164561 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.