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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4tw6 | 1.4 | 2,014 | 37L | A | 201 | ki | = | 61,000 | nM | -4.21467 | MOAD | Ki=61000.0nM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | C=CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1 | 704.793 | 4.8164 | 142.12 | 18 | 51 | 0 | 11 | 0.132976 |
4tw7 | 1.25 | 2,014 | 37K | A | 201 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C=CCCC2)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC | 801.998 | 5.7618 | 115.66 | 18 | 58 | 1 | 10 | 0.125867 |
4tw9 | 2.4 | 2,014 | 386 | A | 1010 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1 | 527.387 | 4.7441 | 127.46 | 5 | 36 | 3 | 8 | 0.319992 |
4tw9 | 2.4 | 2,014 | 386 | B | 1007 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1 | 527.387 | 4.7441 | 127.46 | 5 | 36 | 3 | 8 | 0.319992 |
4twc | 1.7 | 2,014 | 37J | A | 1007 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1 | 515.395 | 5.4414 | 109 | 5 | 35 | 3 | 6 | 0.30687 |
4twc | 1.7 | 2,014 | 37J | B | 1008 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1 | 515.395 | 5.4414 | 109 | 5 | 35 | 3 | 6 | 0.30687 |
4twn | 1.706 | 2,015 | B96 | A | 1001 | kd | = | 880 | nM | -6.055517 | BindingDB | Kd=880nM,IC50=<1000nM | P29320 | Ephrin type-A receptor 3 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
4two | 2.047 | 2,015 | 37W | A | 1001 | ic50 | = | 8,000 | nM | -5.09691 | MOAD | ic50=8000.0nM | P29320 | Ephrin type-A receptor 3 | Cc1ccc(-c2c(C)sc(NC(=O)CCCC(=O)[O-])c2C(N)=O)cc1C | 373.454 | 2.29796 | 112.32 | 7 | 26 | 2 | 5 | 0.775134 |
4twp | 2.4 | 2,015 | AXI | A | 601 | ki | = | 100 | pM | -10 | MOAD | Ki=100.0pM | P00519 | Tyrosine-protein kinase ABL1 | CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | 386.48 | 4.6391 | 70.67 | 5 | 28 | 2 | 4 | 0.524191 |
4twp | 2.4 | 2,015 | AXI | B | 601 | ki | = | 100 | pM | -10 | MOAD | Ki=100.0pM | P00519 | Tyrosine-protein kinase ABL1 | CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | 386.48 | 4.6391 | 70.67 | 5 | 28 | 2 | 4 | 0.524191 |
4tww | 2.42 | 2,015 | 3A7 | A | 401 | ic50 | = | 63 | uM | -4.200659 | MOAD | ic50=63.0uM | P0C6X7,P0C6X7 | 3C-like proteinase,3C-like proteinase | O=C[C@H](Cc1cnc[nH]1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1 | 474.423 | 2.5667 | 82.67 | 7 | 30 | 2 | 3 | 0.605644 |
4tww | 2.42 | 2,015 | 3A7 | B | 401 | ic50 | = | 63 | uM | -4.200659 | MOAD | ic50=63.0uM | P0C6X7,P0C6X7 | 3C-like proteinase,3C-like proteinase | O=C[C@H](Cc1cnc[nH]1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1 | 474.423 | 2.5667 | 82.67 | 7 | 30 | 2 | 3 | 0.605644 |
4tx0 | 1.03 | 2,014 | 384 | A | 201 | ki | = | 132 | nM | -6.879426 | MOAD | Ki=132.0nM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | 495.425 | 2.4254 | 85.38 | 9 | 31 | 0 | 6 | 0.489647 |
4tx6 | 1.9 | 2,014 | 38B | A | 401 | ic50 | = | 2.6 | uM | -5.585027 | MOAD | ic50=2.6uM | B0Y2Y2,B0Y2Y2 | Class III chitinase ChiA1,Class III chitinase ChiA1 | COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12 | 257.249 | 1.89512 | 81.01 | 2 | 19 | 1 | 5 | 0.757805 |
4tx6 | 1.9 | 2,014 | 38B | B | 401 | ic50 | = | 2.6 | uM | -5.585027 | MOAD | ic50=2.6uM | B0Y2Y2 | Class III chitinase ChiA1 | COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12 | 257.249 | 1.89512 | 81.01 | 2 | 19 | 1 | 5 | 0.757805 |
4txc | 1.951 | 2,014 | 38G | A | 301 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | P53355 | Death-associated protein kinase 1 | COc1cc(-c2ccc3ncc(-c4cccc([C@@H](O)[NH2+]CC[NH+](C)C)c4)n3n2)ccc1O | 435.528 | 0.4763 | 100.93 | 8 | 32 | 4 | 6 | 0.301731 |
4txe | 1.8 | 2,014 | 38F | A | 401 | ic50 | = | 2.4 | uM | -5.619789 | MOAD | ic50=2.4uM | P29029 | Endochitinase | Cc1ccc(OC[C@@H](O)C[NH2+]C2Cc3ccccc3C2)cc1C | 312.433 | 1.77394 | 46.07 | 6 | 23 | 2 | 2 | 0.853874 |
4ty1 | 2.7 | 2,015 | 38W | A | 401 | ic50 | = | 1.578 | nM | -8.801893 | BindingDB | IC50=1.578nM | P11309 | Serine/threonine-protein kinase pim-1 | CC(C)(C)Nc1nnc(-c2ccc3[nH]cc(-c4nccc(C5CC5)n4)c3c2)o1 | 374.448 | 4.7627 | 92.52 | 4 | 28 | 2 | 6 | 0.534772 |
4ty6 | 1.85 | 2,014 | 39D | A | 301 | ki | = | 30 | nM | -7.522879 | MOAD | Ki=30.0nM | P03951,P03951 | Coagulation factor XI,CYS-THR-THR-LYS-ILE-LYS-PRO | NC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](C[NH3+])CC3)n2)cc1 | 446.575 | 2.6239 | 128.51 | 8 | 33 | 4 | 3 | 0.424424 |
4ty7 | 2.09 | 2,014 | 39F | A | 301 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P03951 | Coagulation factor XI | Nc1[nH]nc2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](C[NH3+])CC4)[nH]c3Cl)ccc12 | 493.035 | 3.6369 | 140.12 | 7 | 35 | 5 | 4 | 0.268379 |
4tyj | 2.45 | 2,014 | 0LI | A | 801 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P22455 | Fibroblast growth factor receptor 4 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 533.578 | 3.03892 | 66.97 | 4 | 39 | 2 | 5 | 0.396158 |
4tyl | 1.85 | 2,014 | 39O | A | 1203 | kd | = | 600 | uM | -3.221849 | MOAD | Kd=600.0uM | Q6PL18 | ATPase family AAA domain-containing protein 2 | Cc1cc2c(cc1N)n(C)c(=O)n2C | 191.234 | 0.76762 | 52.95 | 0 | 14 | 1 | 4 | 0.625139 |
4tyo | 1.75 | 2,014 | 39X | A | 201 | ki | = | 0.08 | uM | -7.09691 | MOAD | Ki=0.08uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)[O-])c1ccc2ccccc2c1 | 376.367 | 1.9462 | 97.91 | 5 | 28 | 2 | 4 | 0.556206 |
4tyo | 1.75 | 2,014 | 39X | B | 201 | ki | = | 0.08 | uM | -7.09691 | MOAD | Ki=0.08uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)[O-])c1ccc2ccccc2c1 | 376.367 | 1.9462 | 97.91 | 5 | 28 | 2 | 4 | 0.556206 |
4tyt | 1.799 | 2,014 | S3C | A | 303 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P04190 | Beta-lactamase 2 | O=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl | 282.555 | 2.6674 | 40.13 | 2 | 15 | 1 | 3 | 0.514542 |
4tz2 | 1.7 | 2,014 | 39R | A | 1205 | kd | = | 350 | uM | -3.455932 | MOAD | Kd=350.0uM | Q6PL18 | ATPase family AAA domain-containing protein 2 | Nc1cccc(-c2nnc(-c3ccccc3)[nH]2)c1 | 236.278 | 2.7209 | 67.59 | 2 | 18 | 2 | 3 | 0.672097 |
4tz4 | 3.01 | 2,014 | LVY | C | 502 | ki | = | 1,490 | nM | -5.826814 | BindingDB | Ki=1490nM,IC50=2000nM | Q96SW2 | Protein cereblon | Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O | 259.265 | 0.0298 | 92.5 | 1 | 19 | 2 | 4 | 0.549435 |
4tz8 | 2.15 | 2,014 | 39U | A | 1204 | kd | = | 500 | uM | -3.30103 | MOAD | Kd=500.0uM | Q6PL18 | ATPase family AAA domain-containing protein 2 | CC1(C)CNC(=O)c2sc(N)nc2C1 | 211.29 | 1.0374 | 68.01 | 0 | 14 | 2 | 4 | 0.673357 |
4tzk | 1.62 | 2,014 | 641 | A | 501 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CC(=O)N(C2CCCCC2)C1 | 355.265 | 4.1131 | 49.41 | 3 | 23 | 1 | 2 | 0.887021 |
4tzr | 2.0 | 2,014 | UW2 | A | 601 | ic50 | = | 2 | nM | -8.69897 | BindingDB | EC50=470nM,IC50=2.0nM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21 | 390.447 | 2.9358 | 111.97 | 5 | 29 | 2 | 8 | 0.538648 |
4tzt | 1.86 | 2,014 | 468 | A | 501 | ic50 | = | 23.12 | uM | -4.636012 | MOAD | ic50=23.12uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 | 334.847 | 3.76812 | 49.41 | 3 | 23 | 1 | 2 | 0.914362 |
4u03 | 2.041 | 2,014 | TLL | A | 505 | ic50 | = | 1.69 | uM | -5.772113 | MOAD | ic50=1.69uM | Q9KVG7,Q9KVG7 | Cyclic AMP-GMP synthase,Cyclic AMP-GMP synthase | CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 | 585.554 | -4.9122 | 277.66 | 14 | 42 | 6 | 14 | 0.121201 |
4u03 | 2.041 | 2,014 | TLL | B | 505 | ic50 | = | 1.69 | uM | -5.772113 | MOAD | ic50=1.69uM | Q9KVG7 | Cyclic AMP-GMP synthase | CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 | 585.554 | -4.9122 | 277.66 | 14 | 42 | 6 | 14 | 0.121201 |
4u0e | 2.043 | 2,014 | 1B0 | A | 302 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | P12493 | Capsid protein p24 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 425.532 | 4.40932 | 65.2 | 7 | 32 | 2 | 2 | 0.460668 |
4u0f | 2.22 | 2,014 | 3A8 | A | 302 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P12493 | Capsid protein p24 | O=C1N[C@@H](c2ccc(O)cc2)c2c(-c3ccccc3)n[nH]c21 | 291.31 | 2.6151 | 78.01 | 2 | 22 | 3 | 3 | 0.678867 |
4u0i | 2.0 | 2,014 | 0LI | A | 1001 | ic50 | < | 11 | nM | -7.958607 | MOAD | ic50<11.0nM | P10721 | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 533.578 | 3.03892 | 66.97 | 4 | 39 | 2 | 5 | 0.396158 |
4u0j | 1.62 | 2,014 | 566 | A | 401 | ic50 | = | 10.66 | uM | -4.972243 | MOAD | ic50=10.66uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(Nc1ccccc1)[C@H]1CC(=O)N(C2CCCCC2)C1 | 286.375 | 2.8063 | 49.41 | 3 | 21 | 1 | 2 | 0.928562 |
4u0k | 1.9 | 2,014 | 744 | A | 501 | ic50 | = | 0.97 | uM | -6.013228 | MOAD | ic50=0.97uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 | 334.847 | 3.76812 | 49.41 | 3 | 23 | 1 | 2 | 0.914362 |
4u0s | 2.49 | 2,014 | ADP | A | 501 | kd | = | 0.158 | uM | -6.801343 | MOAD | Kd=0.158uM | Q9BVA6 | Adenosine monophosphate-protein transferase FICD | 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 |
4u0s | 2.49 | 2,014 | ADP | B | 501 | kd | = | 0.158 | uM | -6.801343 | MOAD | Kd=0.158uM | Q9BVA6 | Adenosine monophosphate-protein transferase FICD | 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 |
4u0w | 2.001 | 2,015 | 16G | A | 301 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O34817,O34817 | HTH-type transcriptional repressor YvoA,HTH-type transcriptional repressor YvoA | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O | 299.172 | -4.2246 | 171.44 | 4 | 19 | 4 | 9 | 0.375135 |
4u0w | 2.001 | 2,015 | 16G | B | 301 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | O34817,O34817 | HTH-type transcriptional repressor YvoA,HTH-type transcriptional repressor YvoA | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O | 299.172 | -4.2246 | 171.44 | 4 | 19 | 4 | 9 | 0.375135 |
4u1b | 1.89 | 2,015 | Q08 | A | 404 | ki | = | 4.9 | uM | -5.309804 | MOAD | Ki=4.9uM | P53582 | Methionine aminopeptidase 1 | CCCC(CCC)[C@H]([NH3+])P(=O)([O-])[O-] | 208.218 | -0.3155 | 90.83 | 6 | 13 | 1 | 3 | 0.606479 |
4u1y | 3.8999 | 2,014 | FWD | A | 2002 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u1y | 3.8999 | 2,014 | FWD | B | 2002 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u1y | 3.8999 | 2,014 | FWD | C | 1001 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u1y | 3.8999 | 2,014 | FWD | D | 2002 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u21 | 1.3908 | 2,014 | FWD | A | 401 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u21 | 1.3908 | 2,014 | FWD | B | 401 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u22 | 1.4409 | 2,014 | FWD | A | 401 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u23 | 1.6734 | 2,014 | FWD | A | 401 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u41 | 2.2 | 2,016 | 3C8 | A | 401 | ki | = | 10.7 | nM | -7.970616 | BindingDB | IC50=6.20nM,Ki=10.7nM | O95819 | Mitogen-activated protein kinase kinase kinase kinase 4 | Cc1c[nH]nc1[C@H]1CCCN(c2ccc3ncnc(N)c3n2)C1 | 309.377 | 2.02252 | 96.61 | 2 | 23 | 2 | 6 | 0.751518 |
4u42 | 2.504 | 2,016 | 3C8 | A | 402 | ki | = | 10.7 | nM | -7.970616 | BindingDB | IC50=6.20nM,Ki=10.7nM | O95819 | Mitogen-activated protein kinase kinase kinase kinase 4 | Cc1c[nH]nc1[C@H]1CCCN(c2ccc3ncnc(N)c3n2)C1 | 309.377 | 2.02252 | 96.61 | 2 | 23 | 2 | 6 | 0.751518 |
4u42 | 2.504 | 2,016 | 3C8 | B | 401 | ki | = | 10.7 | nM | -7.970616 | BindingDB | IC50=6.20nM,Ki=10.7nM | O95819 | Mitogen-activated protein kinase kinase kinase kinase 4 | Cc1c[nH]nc1[C@H]1CCCN(c2ccc3ncnc(N)c3n2)C1 | 309.377 | 2.02252 | 96.61 | 2 | 23 | 2 | 6 | 0.751518 |
4u43 | 2.18 | 2,014 | 3D8 | A | 401 | kd | = | 48 | uM | -4.318759 | MOAD | Kd=48.0uM | O95819,O95819 | Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4 | c1cncc(Nc2ncnn3cccc23)c1 | 211.228 | 1.8679 | 55.11 | 2 | 16 | 1 | 5 | 0.70262 |
4u44 | 2.43 | 2,014 | 3D9 | A | 403 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O95819,O95819 | Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4 | c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1 | 287.326 | 3.5349 | 55.11 | 3 | 22 | 1 | 5 | 0.625967 |
4u4s | 1.9 | 2,014 | 3C1 | A | 801 | kd | = | 1,200 | uM | -2.920819 | MOAD | Kd=1200.0uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CCN1CNS(=O)(=O)c2cnccc21 | 213.262 | 0.1573 | 62.3 | 1 | 14 | 1 | 4 | 0.721384 |
4u4s | 1.9 | 2,014 | 3C1 | B | 801 | kd | = | 1,200 | uM | -2.920819 | MOAD | Kd=1200.0uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CCN1CNS(=O)(=O)c2cnccc21 | 213.262 | 0.1573 | 62.3 | 1 | 14 | 1 | 4 | 0.721384 |
4u4x | 1.56 | 2,014 | 3C2 | A | 801 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CCN1CNS(=O)(=O)c2ncccc21 | 213.262 | 0.1573 | 62.3 | 1 | 14 | 1 | 4 | 0.721384 |
4u4x | 1.56 | 2,014 | 3C2 | B | 801 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CCN1CNS(=O)(=O)c2ncccc21 | 213.262 | 0.1573 | 62.3 | 1 | 14 | 1 | 4 | 0.721384 |
4u54 | 2.41 | 2,015 | 3C5 | A | 501 | kd | = | 8.7 | mM | -2.060481 | MOAD | Kd=8.7mM | P52293 | Importin subunit alpha-1 | C[NH2+]Cc1cccc(-c2cccnc2)c1 | 199.277 | 1.4418 | 29.5 | 3 | 15 | 1 | 1 | 0.796084 |
4u5c | 3.6883 | 2,014 | FWD | A | 902 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u5c | 3.6883 | 2,014 | FWD | B | 902 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u5c | 3.6883 | 2,014 | FWD | C | 902 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u5c | 3.6883 | 2,014 | FWD | D | 902 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=460nM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 217.156 | -3.9639 | 122.63 | 3 | 15 | 2 | 5 | 0.53569 |
4u5j | 2.26 | 2,014 | RXT | A | 601 | ic50 | = | 2.92 | uM | -5.534617 | MOAD | ic50=2.92uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
4u5j | 2.26 | 2,014 | RXT | B | 601 | ic50 | = | 2.92 | uM | -5.534617 | MOAD | ic50=2.92uM | P00523,P00523 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 306.373 | 3.46638 | 83.18 | 4 | 23 | 1 | 5 | 0.799679 |
4u5n | 2.31 | 2,015 | 3D4 | A | 501 | kd | = | 3.3 | mM | -2.481486 | MOAD | Kd=3.3mM | P52293 | Importin subunit alpha-1 | C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1ccc(-c2cccnc2)cc1)[C@@H](O)[NH2+][C@H](Cc1ccccc1)C(N)=O | 622.791 | -2.447 | 215.5 | 19 | 45 | 8 | 6 | 0.053617 |
4u5o | 2.0 | 2,015 | 3D5 | A | 501 | kd | = | 3.8 | mM | -2.420216 | MOAD | Kd=3.8mM | P52293 | Importin subunit alpha-1 | NC(=O)[C@@H](CCCC[NH3+])[NH2+]Cc1ccc(-c2cccnc2)cc1 | 314.433 | 0.0781 | 100.23 | 9 | 23 | 3 | 2 | 0.570927 |
4u5s | 2.12 | 2,015 | 3D0 | A | 502 | kd | = | 3.9 | mM | -2.408935 | MOAD | Kd=3.9mM | P52293 | Importin subunit alpha-1 | CC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C[NH2+][C@H](C(=O)N[C@H](Cc1ccccc1)C(N)=O)[C@H](C)O)COCc1cccnc1 | 601.749 | -2.4745 | 216.99 | 20 | 43 | 7 | 7 | 0.081045 |
4u5s | 2.12 | 2,015 | 3D0 | A | 501 | kd | = | 3.9 | mM | -2.408935 | MOAD | Kd=3.9mM | P52293 | Importin subunit alpha-1 | CC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C[NH2+][C@H](C(=O)N[C@H](Cc1ccccc1)C(N)=O)[C@H](C)O)COCc1cccnc1 | 601.749 | -2.4745 | 216.99 | 20 | 43 | 7 | 7 | 0.081045 |
4u5u | 1.96 | 2,015 | 3D2 | A | 501 | kd | = | 1.3 | mM | -2.886057 | MOAD | Kd=1.3mM | P52293 | Importin subunit alpha-1 | NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1cccc(-c2cccnc2)c1 | 314.433 | 0.0781 | 100.23 | 9 | 23 | 3 | 2 | 0.570927 |
4u5u | 1.96 | 2,015 | 3D2 | A | 502 | kd | = | 1.3 | mM | -2.886057 | MOAD | Kd=1.3mM | P52293 | Importin subunit alpha-1 | NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1cccc(-c2cccnc2)c1 | 314.433 | 0.0781 | 100.23 | 9 | 23 | 3 | 2 | 0.570927 |
4u5v | 1.968 | 2,015 | RH2 | A | 501 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | P52293 | Importin subunit alpha-1 | NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1ccc(-c2cccnc2)s1 | 320.462 | 0.1396 | 100.23 | 9 | 22 | 3 | 3 | 0.572511 |
4u5v | 1.968 | 2,015 | RH2 | A | 502 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | P52293 | Importin subunit alpha-1 | NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1ccc(-c2cccnc2)s1 | 320.462 | 0.1396 | 100.23 | 9 | 22 | 3 | 3 | 0.572511 |
4u69 | 1.6 | 2,015 | Q07 | A | 404 | ki | = | 54.8 | uM | -4.261219 | MOAD | Ki=54.8uM | P53582 | Methionine aminopeptidase 1 | CCC[C@H](C)[C@H]([NH3+])P(=O)([O-])[O-] | 180.164 | -1.0957 | 90.83 | 4 | 11 | 1 | 3 | 0.556719 |
4u6c | 1.91 | 2,015 | Q06 | A | 404 | ki | = | 9.9 | uM | -5.004365 | MOAD | Ki=9.9uM | P53582 | Methionine aminopeptidase 1 | [NH3+][C@@H](CCC1CCCC1)P(=O)([O-])[O-] | 206.202 | -0.5615 | 90.83 | 4 | 13 | 1 | 3 | 0.624738 |
4u6e | 1.9 | 2,015 | Q02 | A | 403 | ki | = | 111.6 | uM | -3.952336 | MOAD | Ki=111.6uM | P53582 | Methionine aminopeptidase 1 | [NH3+][C@@H](c1ccccc1)P(=O)([O-])[O-] | 186.127 | -1.1592 | 90.83 | 2 | 12 | 1 | 3 | 0.590359 |
4u6q | 2.3 | 2,015 | 3CR | A | 402 | kd | = | 0.37 | uM | -6.431798 | MOAD | Kd=0.37uM | Q13363 | C-terminal-binding protein 1 | O=C([O-])/C(Cc1ccccc1)=N/O | 178.167 | -0.1908 | 72.72 | 3 | 13 | 1 | 4 | 0.395784 |
4u6r | 2.5 | 2,014 | 3E4 | A | 1001 | ic50 | = | 14 | nM | -7.853872 | BindingDB | IC50=14nM | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H]([NH3+])CC2)n1 | 616.167 | 6.21172 | 133.74 | 8 | 43 | 3 | 7 | 0.188834 |
4u6w | 1.83 | 2,015 | Q08 | A | 404 | ki | = | 4,900 | nM | -5.309804 | BindingDB | Ki=4900nM | P53582 | Methionine aminopeptidase 1 | CCCC(CCC)[C@H]([NH3+])P(=O)([O-])[O-] | 208.218 | -0.3155 | 90.83 | 6 | 13 | 1 | 3 | 0.606479 |
4u6z | 1.8 | 2,015 | Q07 | A | 404 | ki | = | 3.9 | uM | -5.408935 | MOAD | Ki=3.9uM | P53582 | Methionine aminopeptidase 1 | CCC[C@@H](C)[C@H]([NH3+])P(=O)([O-])[O-] | 180.164 | -1.0957 | 90.83 | 4 | 11 | 1 | 3 | 0.556719 |
4u70 | 1.6 | 2,015 | Q04 | A | 403 | ki | = | 9.5 | uM | -5.022276 | MOAD | Ki=9.5uM | P53582 | Methionine aminopeptidase 1 | [NH3+][C@@H](CC1CCCCC1)P(=O)([O-])[O-] | 206.202 | -0.5615 | 90.83 | 3 | 13 | 1 | 3 | 0.627171 |
4u71 | 1.8 | 2,015 | Q03 | A | 404 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | P53582 | Methionine aminopeptidase 1 | [NH3+][C@@H](C1CCCCC1)P(=O)([O-])[O-] | 192.175 | -0.9516 | 90.83 | 2 | 12 | 1 | 3 | 0.571509 |
4u73 | 1.8 | 2,015 | Q02 | A | 404 | ki | = | 6.6 | uM | -5.180456 | MOAD | Ki=6.6uM | P53582 | Methionine aminopeptidase 1 | [NH3+][C@@H](c1ccccc1)P(=O)([O-])[O-] | 186.127 | -1.1592 | 90.83 | 2 | 12 | 1 | 3 | 0.590359 |
4u7f | 1.8 | 2,015 | K25 | B | 304 | kd | = | 36.4 | nM | -7.438899 | BindingDB | Kd=36.4nM,IC50=484nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 476.792 | 4.6789 | 31.92 | 1 | 16 | 1 | 2 | 0.478727 |
4u7f | 1.8 | 2,015 | K25 | B | 301 | kd | = | 36.4 | nM | -7.438899 | BindingDB | Kd=36.4nM,IC50=484nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 476.792 | 4.6789 | 31.92 | 1 | 16 | 1 | 2 | 0.478727 |
4u7g | 1.96 | 2,015 | K17 | A | 303 | kd | = | 18.1 | nM | -7.742321 | MOAD | Kd=18.1nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | Brc1c(Br)c(Br)c2[nH]cnc2c1Br | 433.723 | 4.6129 | 28.68 | 0 | 13 | 1 | 1 | 0.476822 |
4u7g | 1.96 | 2,015 | K17 | B | 303 | kd | = | 18.1 | nM | -7.742321 | MOAD | Kd=18.1nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | Brc1c(Br)c(Br)c2[nH]cnc2c1Br | 433.723 | 4.6129 | 28.68 | 0 | 13 | 1 | 1 | 0.476822 |
4u7h | 1.48 | 2,015 | K25 | B | 301 | kd | = | 36.4 | nM | -7.438899 | MOAD | Kd=36.4nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 476.792 | 4.6789 | 31.92 | 1 | 16 | 1 | 2 | 0.478727 |
4u7h | 1.48 | 2,015 | K25 | B | 304 | kd | = | 36.4 | nM | -7.438899 | MOAD | Kd=36.4nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | 476.792 | 4.6789 | 31.92 | 1 | 16 | 1 | 2 | 0.478727 |
4u7q | 1.7 | 2,015 | 3EM | B | 101 | ki | = | 180 | pM | -9.744727 | MOAD | Ki=180.0pM | P04585,P04585 | V-1 protease,V-1 protease | CCN(CC)c1ccc2c(COC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)C(C)C)cc(=O)oc2c1 | 797.975 | 6.3627 | 172.33 | 19 | 57 | 4 | 11 | 0.06893 |
4u7v | 1.38 | 2,015 | 3EN | B | 101 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P04585,P04585 | V-1 protease,V-1 protease | CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 | 525.695 | 2.7256 | 128.19 | 13 | 37 | 4 | 6 | 0.27283 |
4u7z | 2.805 | 2,014 | 3EW | A | 502 | kd | = | 99 | nM | -7.004365 | BindingDB | IC50=80nM,Kd=99nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 | 457.687 | 3.5256 | 88.41 | 6 | 27 | 3 | 6 | 0.389286 |
4u82 | 1.66 | 2,015 | FPS | A | 302 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | P60477 | Isoprenyl transferase | CC(C)=CCC/C(C)=C/CC/C(C)=C/CS[P@](=O)([O-])OP(=O)([O-])[O-] | 395.374 | 3.4525 | 112.55 | 11 | 24 | 0 | 7 | 0.388822 |
4u8w | 1.3 | 2,014 | G10 | A | 201 | ki | = | 0.0058 | nM | -11.236572 | MOAD | Ki=0.0058nM | P03366,P03366 | HIV-1 Protease,HIV-1 Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 583.654 | 2.6205 | 140.42 | 11 | 40 | 3 | 8 | 0.343209 |
4u93 | 1.55 | 2,014 | 990 | A | 301 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P07900 | Heat shock protein HSP 90-alpha | COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 | 379.395 | 2.60412 | 103.02 | 3 | 28 | 2 | 6 | 0.725093 |
4ual | 1.71 | 2,014 | 3FV | A | 501 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | Q9Y5S2 | Serine/threonine-protein kinase MRCK beta | O=C(Nc1c[nH]nc1-c1ccccn1)c1nn(C2CC[NH2+]CC2)cc1Cl | 372.84 | 1.4722 | 105.1 | 4 | 26 | 3 | 5 | 0.6445 |
4uap | 2.0 | 2,015 | NGA | A | 201 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | A0A0H2YST8 | Glycosyl hydrolase, family 31/fibronectin type III domain protein | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4uap | 2.0 | 2,015 | NGA | B | 201 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | A0A0H2YST8 | Glycosyl hydrolase, family 31/fibronectin type III domain protein | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
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