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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1kz8 | 2.0 | 2,002 | PFE | F | 838 | ic50 | = | 0.83 | uM | -6.080922 | MOAD | ic50=0.83uM | P00636,P00636 | FRUCTOSE-1,6-BISPHOSPHATASE,FRUCTOSE-1,6-BISPHOSPHATASE | CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC | 422.51 | 4.7866 | 89.39 | 8 | 30 | 2 | 8 | 0.422015 |
1kz8 | 2.0 | 2,002 | PFE | A | 738 | ic50 | = | 0.83 | uM | -6.080922 | MOAD | ic50=0.83uM | P00636,P00636 | FRUCTOSE-1,6-BISPHOSPHATASE,FRUCTOSE-1,6-BISPHOSPHATASE | CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC | 422.51 | 4.7866 | 89.39 | 8 | 30 | 2 | 8 | 0.422015 |
1kzk | 1.09 | 2,002 | JE2 | A | 701 | ki | = | 41 | pM | -10.387216 | MOAD | Ki=41.0pM | P03369,P03369 | Protease,Protease | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | 575.731 | 3.70754 | 118.97 | 9 | 41 | 4 | 6 | 0.309038 |
1kzn | 2.3 | 2,002 | CBN | A | 1 | kd | = | 1.2 | nM | -8.920819 | MOAD | Kd=1.2nM | P0AES6 | DNA GYRASE SUBUNIT B | CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C | 697.137 | 5.37032 | 189.78 | 9 | 49 | 5 | 11 | 0.085923 |
1kzo | 2.2 | 2,002 | FPP | B | 1002 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | Q04631,P01116,Q02293 | Protein Farnesyltransferase alpha subunit,Farnesylated K-Ras4B peptide product,Protein Farnesyltransferase beta subunit | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 379.306 | 2.7359 | 121.78 | 11 | 24 | 0 | 7 | 0.399452 |
1l2s | 1.94 | 2,002 | STC | B | 3115 | ki | = | 26 | uM | -4.585027 | MOAD | Ki=26.0uM | P00811,P00811 | beta-lactamase,beta-lactamase | O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | 316.767 | 1.5658 | 86.3 | 4 | 19 | 1 | 5 | 0.927183 |
1l2s | 1.94 | 2,002 | STC | A | 1115 | ki | = | 26 | uM | -4.585027 | MOAD | Ki=26.0uM | P00811 | beta-lactamase | O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | 316.767 | 1.5658 | 86.3 | 4 | 19 | 1 | 5 | 0.927183 |
1l2s | 1.94 | 2,002 | STC | B | 2115 | ki | = | 26 | uM | -4.585027 | MOAD | Ki=26.0uM | P00811 | beta-lactamase | O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | 316.767 | 1.5658 | 86.3 | 4 | 19 | 1 | 5 | 0.927183 |
1l2t | 1.9 | 2,002 | ATP | A | 1301 | kd | ~ | 800 | uM | -3.09691 | MOAD | Kd~800.0uM | Q58206,Q58206 | Hypothetical ABC transporter ATP-binding protein MJ0796,Hypothetical ABC transporter ATP-binding protein MJ0796 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1l2t | 1.9 | 2,002 | ATP | B | 1302 | kd | ~ | 800 | uM | -3.09691 | MOAD | Kd~800.0uM | Q58206,Q58206 | Hypothetical ABC transporter ATP-binding protein MJ0796,Hypothetical ABC transporter ATP-binding protein MJ0796 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1l5q | 2.25 | 2,002 | CFF | A | 863 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l5q | 2.25 | 2,002 | 700 | A | 862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l5q | 2.25 | 2,002 | CFF | B | 1864 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | P06737 | Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l5q | 2.25 | 2,002 | CFF | B | 1863 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l5q | 2.25 | 2,002 | 700 | B | 1862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l5q | 2.25 | 2,002 | CFF | A | 864 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | P06737 | Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l5r | 2.1 | 2,002 | RBF | A | 859 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | P06737,P06737 | glycogen phosphorylase, liver form,glycogen phosphorylase, liver form | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
1l5r | 2.1 | 2,002 | 700 | A | 862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | glycogen phosphorylase, liver form,glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l5s | 2.1 | 2,002 | 700 | A | 862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l5s | 2.1 | 2,002 | 700 | B | 1862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l5s | 2.1 | 2,002 | URC | B | 1863 | kd | = | 550 | uM | -3.259637 | MOAD | Kd=550.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | 168.112 | -1.7672 | 114.37 | 0 | 12 | 4 | 3 | 0.372908 |
1l5s | 2.1 | 2,002 | URC | A | 863 | kd | = | 550 | uM | -3.259637 | MOAD | Kd=550.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | 168.112 | -1.7672 | 114.37 | 0 | 12 | 4 | 3 | 0.372908 |
1l7x | 2.3 | 2,002 | CFF | A | 863 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l7x | 2.3 | 2,002 | CFF | A | 864 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l7x | 2.3 | 2,002 | 700 | A | 862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l7x | 2.3 | 2,002 | CFF | B | 1863 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1l7x | 2.3 | 2,002 | 700 | B | 1862 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1 | 424.864 | 1.3707 | 105.33 | 6 | 30 | 2 | 4 | 0.623 |
1l83 | 1.7 | 1,993 | BNZ | A | 400 | kd | = | 0.4 | mM | -3.39794 | MOAD | Kd=0.4mM | P00720 | T4 LYSOZYME | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
1l8b | 1.8 | 2,002 | MGP | A | 1000 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | 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 |
1l8b | 1.8 | 2,002 | MGP | B | 2000 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | 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 |
1l8g | 2.5 | 2,002 | DBD | A | 322 | ki | = | 1,100 | nM | -5.958607 | BindingDB | Ki=1100nM | P18031 | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21 | 464.433 | -1.4205 | 174.32 | 4 | 31 | 1 | 10 | 0.532429 |
1laf | 2.06 | 1,995 | ARG | E | 240 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | P02911 | LYSINE, ARGININE, ORNITHINE-BINDING PROTEIN | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
1lag | 2.06 | 1,995 | HIS | E | 240 | kd | = | 500 | nM | -6.30103 | MOAD | Kd=500.0nM | P02911 | LYSINE, ARGININE, ORNITHINE-BINDING PROTEIN | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
1lah | 2.06 | 1,995 | ORN | E | 240 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | P02911 | LYSINE, ARGININE, ORNITHINE-BINDING PROTEIN | [NH3+]CCC[C@H]([NH3+])C(=O)[O-] | 133.171 | -3.6311 | 95.41 | 4 | 9 | 2 | 2 | 0.413665 |
1lan | 1.9 | 1,995 | LEU | A | 500 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P00727 | LEUCINE AMINOPEPTIDASE | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1lb6 | 1.8 | 2,002 | LYS-PHE | B | 601-609 | kd | = | 84 | uM | -4.075721 | MOAD | Kd=84.0uM | Q9Y4K3 | TNF receptor-associated factor 6 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 1,131.208 | -10.8364 | 525.99 | 38 | 80 | 11 | 18 | 0.027396 |
1lb8 | 2.3 | 2,002 | AMQ | A | 427 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1lb8 | 2.3 | 2,002 | AMQ | B | 428 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1lbc | 1.8 | 2,002 | CYZ | A | 330 | ec50 | = | 7,600 | nM | -5.119186 | BindingDB | EC50=7600nM | P19491,P19491 | Glutamine Receptor 2,Glutamine Receptor 2 | NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O | 389.886 | 1.2295 | 118.36 | 2 | 24 | 3 | 5 | 0.657169 |
1lbc | 1.8 | 2,002 | CYZ | C | 331 | ec50 | = | 7,600 | nM | -5.119186 | BindingDB | EC50=7600nM | P19491,P19491 | Glutamine Receptor 2,Glutamine Receptor 2 | NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O | 389.886 | 1.2295 | 118.36 | 2 | 24 | 3 | 5 | 0.657169 |
1lbc | 1.8 | 2,002 | CYZ | B | 329 | ec50 | = | 7,600 | nM | -5.119186 | BindingDB | EC50=7600nM | P19491 | Glutamine Receptor 2 | NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O | 389.886 | 1.2295 | 118.36 | 2 | 24 | 3 | 5 | 0.657169 |
1lbf | 2.05 | 2,002 | 137 | A | 300 | kd | = | 0.014 | uM | -7.853872 | MOAD | Kd=0.014uM | Q06121 | INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE | O=C([O-])c1ccccc1NC[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 348.224 | -3.61 | 185.27 | 9 | 23 | 4 | 10 | 0.32469 |
1lbk | 1.86 | 2,002 | GSH | B | 503 | kd | = | 668 | uM | -3.175224 | MOAD | Kd=668.0uM | P09211,P09211 | Glutathione S-transferase class pi chimaera (CODA),Glutathione S-transferase class pi chimaera (CODA) | [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 |
1lbk | 1.86 | 2,002 | GSH | A | 504 | kd | = | 668 | uM | -3.175224 | MOAD | Kd=668.0uM | P09211,P09211 | Glutathione S-transferase class pi chimaera (CODA),Glutathione S-transferase class pi chimaera (CODA) | [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 |
1lbl | 2.4 | 2,002 | 137 | A | 300 | kd | = | 0.014 | uM | -7.853872 | MOAD | Kd=0.014uM | Q06121 | indole-3-glycerol phosphate synthase | O=C([O-])c1ccccc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 348.224 | -3.61 | 185.27 | 9 | 23 | 4 | 10 | 0.32469 |
1lcp | 1.65 | 1,995 | PLU | A | 500 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | P00727,P00727 | LEUCINE AMINOPEPTIDASE,LEUCINE AMINOPEPTIDASE | CC(C)C[C@H]([NH3+])P(=O)([O-])[O-] | 166.137 | -1.4858 | 90.83 | 3 | 10 | 1 | 3 | 0.517788 |
1lcp | 1.65 | 1,995 | PLU | B | 500 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | P00727,P00727 | LEUCINE AMINOPEPTIDASE,LEUCINE AMINOPEPTIDASE | CC(C)C[C@H]([NH3+])P(=O)([O-])[O-] | 166.137 | -1.4858 | 90.83 | 3 | 10 | 1 | 3 | 0.517788 |
1ld7 | 2.0 | 2,002 | U66 | B | 1003 | ic50 | = | 1.1 | nM | -8.958607 | MOAD | ic50=1.1nM | P49354,P49356 | protein farnesyltransferase alpha subunit,protein farnesyltransferase beta subunit | N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H]([NH2+]CCc3cncn3C2)C1=O | 450.522 | 2.97338 | 87.76 | 0 | 34 | 1 | 5 | 0.446221 |
1ld8 | 1.8 | 2,002 | U49 | B | 1003 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | P49354,P49356 | protein farnesyltransferase alpha subunit,protein farnesyltransferase beta subunit | N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O | 436.495 | 2.93088 | 87.76 | 0 | 33 | 1 | 5 | 0.45916 |
1leg | 1.75 | 2,002 | GLU-VAL | P | 1-8 | kd | = | 11.1 | nM | -7.954677 | MOAD | Kd=11.1nM | P01887,P01901 | BETA-2-MICROGLOBULIN,H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] | 1,063.176 | -6.2642 | 443.02 | 33 | 76 | 13 | 15 | 0.025255 |
1lev | 2.15 | 2,002 | CLI | A | 342 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P00636 | Fructose-1,6-bisphosphatase | O=C([O-])CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12 | 300.097 | 0.5207 | 96.05 | 4 | 19 | 1 | 4 | 0.889964 |
1lev | 2.15 | 2,002 | CLI | F | 339 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P00636 | Fructose-1,6-bisphosphatase | O=C([O-])CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12 | 300.097 | 0.5207 | 96.05 | 4 | 19 | 1 | 4 | 0.889964 |
1lfo | 2.3 | 1,997 | OLA | A | 128 | kd | ~ | 2 | uM | -5.69897 | MOAD | Kd~2.0uM | P02692 | LIVER FATTY ACID BINDING PROTEIN | CCCCCCCCC=CCCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
1lfo | 2.3 | 1,997 | OLA | A | 129 | kd | ~ | 2 | uM | -5.69897 | MOAD | Kd~2.0uM | P02692 | LIVER FATTY ACID BINDING PROTEIN | CCCCCCCCC=CCCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
1lgd | 1.9 | 2,002 | BCT | A | 263 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | Carbonic anhydrase II | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
1lgt | 1.7 | 2,002 | BP3 | A | 300 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | P47228 | BIPHENYL-2,3-DIOL 1,2-DIOXYGENASE | Oc1cccc(-c2ccccc2Cl)c1O | 220.655 | 3.4182 | 40.46 | 1 | 15 | 2 | 2 | 0.723359 |
1lgt | 1.7 | 2,002 | BP3 | A | 301 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | P47228 | BIPHENYL-2,3-DIOL 1,2-DIOXYGENASE | Oc1cccc(-c2ccccc2Cl)c1O | 220.655 | 3.4182 | 40.46 | 1 | 15 | 2 | 2 | 0.723359 |
1lgw | 1.85 | 2,002 | 1AN | A | 401 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | P00720 | Lysozyme | Nc1ccccc1F | 111.119 | 1.4079 | 26.02 | 0 | 8 | 1 | 1 | 0.503068 |
1lhu | 1.8 | 2,002 | EST | A | 301 | kd | = | 1.5 | nM | -8.823909 | BindingDB | IC50=50nM,Kd=1.5nM | P04278 | SEX HORMONE-BINDING GLOBULIN | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1lhv | 2.0 | 2,002 | NOG | A | 301 | kd | = | 1.2 | nM | -8.920819 | BindingDB | Kd=1.2nM | P04278 | SEX HORMONE-BINDING GLOBULIN | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 312.453 | 3.8826 | 37.3 | 1 | 23 | 1 | 2 | 0.74605 |
1lhw | 1.75 | 2,002 | ESM | A | 301 | kd | = | 6.9 | nM | -8.161151 | MOAD | Kd=6.9nM | P04278 | SEX HORMONE-BINDING GLOBULIN | COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 302.414 | 3.6178 | 49.69 | 1 | 22 | 2 | 3 | 0.832809 |
1li2 | 2.0 | 2,002 | IPH | A | 400 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | P00720 | Lysozyme | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
1li3 | 1.85 | 2,002 | 3CH | A | 401 | kd | = | 56 | uM | -4.251812 | MOAD | Kd=56.0uM | P00720 | Lysozyme | Oc1cccc(Cl)c1 | 128.558 | 2.0456 | 20.23 | 0 | 8 | 1 | 1 | 0.567108 |
1li6 | 2.0 | 2,002 | 5MP | A | 400 | kd | = | 0.000159 | M | -3.799341 | MOAD | Ka=6300.0M^-1 | P00720 | Lysozyme | Cc1cc[nH]c1 | 81.118 | 1.32312 | 15.79 | 0 | 6 | 1 | 0 | 0.484507 |
1lii | 1.73 | 2,002 | ADN | A | 699 | ki | = | 8,900 | nM | -5.05061 | BindingDB | Ki=8900nM | Q9TVW2 | adenosine kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
1lik | 2.55 | 2,002 | ADN | A | 699 | ki | = | 8,900 | nM | -5.05061 | BindingDB | Ki=8900nM | Q9TVW2 | adenosine kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
1lin | 2.0 | 1,996 | TFP | A | 153 | kd | = | 5,000 | nM | -5.30103 | BindingDB | Kd=5000nM | P62157 | CALMODULIN | C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 408.513 | 3.5285 | 10.92 | 4 | 28 | 1 | 3 | 0.830734 |
1ljt | 2.0 | 2,002 | HDI | A | 115 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 | 235.239 | 1.4483 | 68.12 | 3 | 17 | 1 | 5 | 0.804938 |
1ljt | 2.0 | 2,002 | HDI | B | 115 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 | 235.239 | 1.4483 | 68.12 | 3 | 17 | 1 | 5 | 0.804938 |
1ljt | 2.0 | 2,002 | HDI | C | 115 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 | 235.239 | 1.4483 | 68.12 | 3 | 17 | 1 | 5 | 0.804938 |
1lk2 | 1.35 | 2,003 | GLY-LEU | P | 1-8 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | P01887,P01901 | Beta-2-microglobulin,H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)C[NH3+])C(=O)[O-] | 934.017 | -4.5552 | 375.25 | 26 | 67 | 12 | 13 | 0.036145 |
1lke | 1.9 | 2,003 | DOG | A | 500 | kd | = | 30.2 | nM | -7.519993 | MOAD | Kd=30.2nM | P09464 | DigA16 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
1lkl | 1.8 | 1,996 | ACE-GLY | B | 251-255 | kd | = | 1,540 | nM | -5.812479 | MOAD | Kd=1540.0nM | P06239 | HUMAN P56 TYROSINE KINASE | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] | 613.449 | -7.1628 | 309.21 | 18 | 42 | 4 | 14 | 0.111837 |
1lnm | 1.9 | 2,003 | DTX | A | 700 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P09464 | DigA16 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 374.521 | 3.6043 | 66.76 | 1 | 27 | 2 | 4 | 0.688337 |
1lo7 | 1.5 | 2,002 | 4CO | A | 170 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P56653 | 4-hydroxybenzoyl-CoA Thioesterase | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1 | 897.643 | -2.8014 | 395.18 | 22 | 58 | 6 | 24 | 0.033683 |
1lo8 | 1.8 | 2,002 | 4CA | A | 170 | ki | = | 0.26 | uM | -6.585027 | MOAD | Ki=0.26uM | P56653 | 4-hydroxybenzoyl-CoA Thioesterase | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSCc1ccc(O)cc1 | 869.633 | -2.4841 | 378.11 | 21 | 56 | 6 | 23 | 0.047643 |
1lol | 1.9 | 2,002 | XMP | A | 2001 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | O26232,O26232 | orotidine 5'-monophosphate decarboxylase,orotidine 5'-monophosphate decarboxylase | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1 | 362.191 | -4.1226 | 205.65 | 4 | 24 | 4 | 11 | 0.386326 |
1lol | 1.9 | 2,002 | XMP | B | 2002 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | O26232,O26232 | orotidine 5'-monophosphate decarboxylase,orotidine 5'-monophosphate decarboxylase | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1 | 362.191 | -4.1226 | 205.65 | 4 | 24 | 4 | 11 | 0.386326 |
1loq | 1.5 | 2,002 | U | A | 2001 | ki | = | 0.2 | mM | -3.69897 | MOAD | Ki=0.2mM | O26232 | orotidine 5'-monophosphate decarboxylase | 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 |
1lor | 1.6 | 2,002 | BMP | A | 2001 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | O26232 | orotidine monophosphate decarboxylase | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1los | 1.9 | 2,002 | UP6 | C | 5003 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | O26232,O26232 | orotidine monophosphate decarboxylase,orotidine monophosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1los | 1.9 | 2,002 | UP6 | B | 5002 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | O26232,O26232 | orotidine monophosphate decarboxylase,orotidine monophosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1los | 1.9 | 2,002 | UP6 | D | 5004 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | O26232,O26232 | orotidine monophosphate decarboxylase,orotidine monophosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1los | 1.9 | 2,002 | UP6 | A | 5001 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | O26232,O26232 | orotidine monophosphate decarboxylase,orotidine monophosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
1lox | 2.4 | 1,998 | RS7 | A | 841 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P12530 | 15-LIPOXYGENASE | CCCCCCC#Cc1ccccc1/C=C/C(=O)[O-] | 255.337 | 2.7716 | 40.13 | 6 | 19 | 0 | 2 | 0.445293 |
1lpg | 2.0 | 2,003 | IMA | B | 301 | ki | = | 82 | nM | -7.086186 | MOAD | Ki=82.0nM | P00742,P00742 | Blood coagulation factor Xa,Blood coagulation factor Xa | C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1 | 547.703 | 3.8597 | 94.87 | 10 | 41 | 3 | 3 | 0.140816 |
1lpk | 2.2 | 2,003 | CBB | B | 301 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | P00742,P00742 | Blood coagulation factor Xa,Blood coagulation factor Xa | NC(=[NH2+])c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)c1 | 427.508 | -0.0246 | 134.45 | 7 | 32 | 4 | 3 | 0.187211 |
1lpz | 2.4 | 2,003 | CMB | B | 301 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P00742,P00742 | Blood coagulation factor Xa,Blood coagulation factor Xa | Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(N)=[NH2+])c1 | 466.392 | 3.69922 | 85.64 | 6 | 32 | 3 | 2 | 0.299129 |
1lqd | 2.7 | 2,003 | CMI | B | 301 | ki | = | 9 | nM | -8.045757 | BindingDB | Ki=9nM | P00742,P00742 | Blood coagulation factor Xa,Blood coagulation factor Xa | Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(N)=[NH2+])c2)c1 | 425.556 | 3.00926 | 85.64 | 6 | 32 | 3 | 2 | 0.327661 |
1lrh | 1.9 | 2,002 | NLA | A | 5190 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P13689 | auxin-binding protein 1 | O=C([O-])Cc1cccc2ccccc12 | 185.202 | 1.1322 | 40.13 | 2 | 14 | 0 | 2 | 0.703273 |
1lrh | 1.9 | 2,002 | NLA | B | 6190 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P13689 | auxin-binding protein 1 | O=C([O-])Cc1cccc2ccccc12 | 185.202 | 1.1322 | 40.13 | 2 | 14 | 0 | 2 | 0.703273 |
1lrh | 1.9 | 2,002 | NLA | C | 7190 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P13689 | auxin-binding protein 1 | O=C([O-])Cc1cccc2ccccc12 | 185.202 | 1.1322 | 40.13 | 2 | 14 | 0 | 2 | 0.703273 |
1lrh | 1.9 | 2,002 | NLA | D | 8190 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P13689 | auxin-binding protein 1 | O=C([O-])Cc1cccc2ccccc12 | 185.202 | 1.1322 | 40.13 | 2 | 14 | 0 | 2 | 0.703273 |
1lrt | 2.2 | 2,003 | TAD | D | 904 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P50097,P50097 | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE,INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | NC(=O)c1csc([C@@H]2O[C@H](CO[P@@](=O)([O-])C[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 | 665.471 | -3.4575 | 323.7 | 11 | 43 | 6 | 20 | 0.108379 |
1lrt | 2.2 | 2,003 | TAD | C | 903 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P50097,P50097 | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE,INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | NC(=O)c1csc([C@@H]2O[C@H](CO[P@@](=O)([O-])C[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 | 665.471 | -3.4575 | 323.7 | 11 | 43 | 6 | 20 | 0.108379 |
1lrt | 2.2 | 2,003 | TAD | A | 901 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P50097,P50097 | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE,INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | NC(=O)c1csc([C@@H]2O[C@H](CO[P@@](=O)([O-])C[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 | 665.471 | -3.4575 | 323.7 | 11 | 43 | 6 | 20 | 0.108379 |
1lrt | 2.2 | 2,003 | TAD | B | 902 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P50097,P50097 | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE,INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | NC(=O)c1csc([C@@H]2O[C@H](CO[P@@](=O)([O-])C[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 | 665.471 | -3.4575 | 323.7 | 11 | 43 | 6 | 20 | 0.108379 |
1lt8 | 2.05 | 2,002 | CBH | A | 601 | kd | = | 280 | nM | -6.552842 | BindingDB | Kd=280nM,Ki=12nM,IC50=87nM | Q93088,Q93088 | BETAINE-HOMOCYSTEINE METHYLTRANSFERASE,BETAINE-HOMOCYSTEINE METHYLTRANSFERASE | [NH3+][C@@H](CCSCCCCC(=O)[O-])C(=O)[O-] | 234.297 | -2.6097 | 107.9 | 9 | 15 | 1 | 5 | 0.439701 |
1lt8 | 2.05 | 2,002 | CBH | B | 602 | kd | = | 280 | nM | -6.552842 | BindingDB | Kd=280nM,Ki=12nM,IC50=87nM | Q93088,Q93088 | BETAINE-HOMOCYSTEINE METHYLTRANSFERASE,BETAINE-HOMOCYSTEINE METHYLTRANSFERASE | [NH3+][C@@H](CCSCCCCC(=O)[O-])C(=O)[O-] | 234.297 | -2.6097 | 107.9 | 9 | 15 | 1 | 5 | 0.439701 |
1luq | 0.96 | 2,003 | BTN | A | 5100 | 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 |
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