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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5egu | 2.21 | 2,016 | 5NQ | A | 201 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C | 484.63 | 3.39574 | 115.76 | 10 | 34 | 1 | 10 | 0.343006 |
5egu | 2.21 | 2,016 | 5NQ | B | 201 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | O60885,O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C | 484.63 | 3.39574 | 115.76 | 10 | 34 | 1 | 10 | 0.343006 |
5egu | 2.21 | 2,016 | 5NQ | C | 201 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C | 484.63 | 3.39574 | 115.76 | 10 | 34 | 1 | 10 | 0.343006 |
5egu | 2.21 | 2,016 | 5NQ | D | 201 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | O60885 | Bromodomain-containing protein 4 | CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C | 484.63 | 3.39574 | 115.76 | 10 | 34 | 1 | 10 | 0.343006 |
5egv | 2.863 | 2,016 | 5OS | A | 900 | ec50 | = | 266 | nM | -6.575118 | BindingDB | EC50=266nM | P03372 | Estrogen receptor | Oc1ccc(-c2cocc2-c2ccc(O)cc2Cl)c(Cl)c1 | 321.159 | 5.3316 | 53.6 | 2 | 21 | 2 | 3 | 0.670401 |
5egv | 2.863 | 2,016 | 5OS | B | 900 | ec50 | = | 266 | nM | -6.575118 | BindingDB | EC50=266nM | P03372 | Estrogen receptor | Oc1ccc(-c2cocc2-c2ccc(O)cc2Cl)c(Cl)c1 | 321.159 | 5.3316 | 53.6 | 2 | 21 | 2 | 3 | 0.670401 |
5eh0 | 2.18 | 2,016 | 5NW | A | 801 | ki | = | 0.0005 | uM | -9.30103 | MOAD | Ki=0.0005uM | P33981 | Dual specificity protein kinase TTK | COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 | 417.517 | 4.6355 | 89.78 | 6 | 31 | 2 | 8 | 0.472409 |
5eh5 | 1.207 | 2,016 | XCZ | A | 303 | kd | = | 1.35 | uM | -5.869666 | MOAD | Kd=1.35uM | P00918 | Carbonic anhydrase 2 | Cc1ccnc(S(N)(=O)=O)n1 | 173.197 | -0.56758 | 85.94 | 1 | 11 | 1 | 4 | 0.576176 |
5eh7 | 1.425 | 2,016 | 5O5 | A | 303 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | P00918 | Carbonic anhydrase 2 | Clc1ccc(OCc2nnn[nH]2)cc1Cl | 245.069 | 2.0855 | 63.69 | 3 | 15 | 1 | 4 | 0.898553 |
5eh8 | 1.381 | 2,016 | 5O6 | A | 303 | kd | = | 791 | uM | -3.101824 | MOAD | Kd=791.0uM | P00918 | Carbonic anhydrase 2 | COc1ccc(/C(C)=C/C(=O)[O-])cc1 | 191.206 | 0.8484 | 49.36 | 3 | 14 | 0 | 3 | 0.665282 |
5ehe | 1.5 | 2,016 | WWO | A | 306 | kd | = | 6.1 | nM | -8.21467 | BindingDB | Kd=6.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 424.422 | 1.1294 | 126.56 | 7 | 27 | 3 | 6 | 0.572199 |
5ehn | 2.6 | 2,016 | 5NZ | A | 1502 | kd | = | 0.033 | nM | -10.481486 | BindingDB | Kd=0.033000nM | P21836 | Acetylcholinesterase | Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 | 647.851 | 7.6555 | 111.55 | 11 | 49 | 3 | 7 | 0.057561 |
5ehn | 2.6 | 2,016 | 5NZ | B | 1902 | kd | = | 0.033 | nM | -10.481486 | BindingDB | Kd=0.033000nM | P21836 | Acetylcholinesterase | Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 | 647.851 | 7.6555 | 111.55 | 11 | 49 | 3 | 7 | 0.057561 |
5eho | 2.18 | 2,016 | 5O1 | A | 901 | ki | = | 1.3 | nM | -8.886057 | BindingDB | IC50=9.00nM,Ki=1.3nM | P33981 | Dual specificity protein kinase TTK | COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1 | 429.528 | 4.9221 | 89.78 | 6 | 32 | 2 | 8 | 0.449426 |
5ehp | 1.85 | 2,016 | 5OA | A | 601 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)[NH2+]1 | 353.277 | 2.193 | 71.65 | 2 | 23 | 2 | 4 | 0.868339 |
5ehp | 1.85 | 2,016 | 5OA | B | 601 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)[NH2+]1 | 353.277 | 2.193 | 71.65 | 2 | 23 | 2 | 4 | 0.868339 |
5ehq | 2.5 | 2,016 | 5O2 | A | 1504 | ki | = | 33 | pM | -10.481486 | MOAD | Ki=33.0pM | P21836 | Acetylcholinesterase | Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21 | 647.851 | 7.6555 | 111.55 | 11 | 49 | 3 | 7 | 0.057561 |
5ehq | 2.5 | 2,016 | 5O2 | B | 605 | ki | = | 33 | pM | -10.481486 | MOAD | Ki=33.0pM | P21836 | Acetylcholinesterase | Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21 | 647.851 | 7.6555 | 111.55 | 11 | 49 | 3 | 7 | 0.057561 |
5ehr | 1.7 | 2,016 | 5OD | A | 601 | kd | = | 73 | nM | -7.136677 | MOAD | Kd=73.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
5ehr | 1.7 | 2,016 | 5OD | B | 601 | kd | = | 73 | nM | -7.136677 | MOAD | Kd=73.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
5ehv | 1.208 | 2,016 | 5ON | A | 301 | kd | = | 826 | uM | -3.08302 | MOAD | Kd=826.0uM | P00918 | Carbonic anhydrase 2 | O=C([O-])/C=C/c1cccc(OCc2cccc(CC(=O)[O-])c2)c1 | 310.305 | 0.3211 | 89.49 | 7 | 23 | 0 | 5 | 0.687133 |
5ehw | 1.392 | 2,016 | 5OO | A | 303 | kd | = | 1,005 | uM | -2.997834 | MOAD | Kd=1005.0uM | P00918 | Carbonic anhydrase 2 | O=C([O-])/C=C/c1ccc(Cl)cc1Cl | 216.043 | 1.7565 | 40.13 | 2 | 13 | 0 | 2 | 0.706247 |
5ehy | 2.26 | 2,016 | 5O4 | A | 908 | ic50 | = | 0.81 | uM | -6.091515 | MOAD | ic50=0.81uM | P33981 | Dual specificity protein kinase TTK | c1ccc(-c2[nH]nc3ccnc(-c4ccoc4)c23)cc1 | 261.284 | 3.8849 | 54.71 | 2 | 20 | 1 | 3 | 0.595314 |
5ehz | 2.5 | 2,016 | 5NZ | A | 603 | ki | = | 2.3 | pM | -11.638272 | MOAD | Ki=2.3pM | P21836 | Acetylcholinesterase | Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 | 647.851 | 7.6555 | 111.55 | 11 | 49 | 3 | 7 | 0.057561 |
5ehz | 2.5 | 2,016 | 5NZ | B | 603 | ki | = | 2.3 | pM | -11.638272 | MOAD | Ki=2.3pM | P21836 | Acetylcholinesterase | Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 | 647.851 | 7.6555 | 111.55 | 11 | 49 | 3 | 7 | 0.057561 |
5ei2 | 2.67 | 2,016 | 5O7 | A | 901 | ic50 | = | 4,840 | nM | -5.315155 | BindingDB | IC50=4840nM | P33981 | Dual specificity protein kinase TTK | COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)c(OC)c1 | 362.393 | 3.1861 | 86.98 | 5 | 27 | 1 | 8 | 0.583246 |
5ei3 | 1.71 | 2,016 | 5O8 | A | 301 | kd | = | 56.5 | uM | -4.247952 | MOAD | Kd=56.5uM | P06730 | Eukaryotic translation initiation factor 4E | Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@H](O)[C@H]1O | 505.455 | -1.299 | 176.44 | 6 | 34 | 5 | 9 | 0.256857 |
5ei4 | 1.05 | 2,016 | 5NV | A | 202 | ic50 | = | 26.4 | uM | -4.578396 | MOAD | ic50=26.4uM | O60885 | Bromodomain-containing protein 4 | CCn1c(CSc2nc(N)n[nH]2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1 | 432.897 | 1.6005 | 140.27 | 6 | 29 | 3 | 9 | 0.392792 |
5ei6 | 2.01 | 2,016 | 5OQ | A | 901 | ic50 | = | 0.099 | uM | -7.004365 | MOAD | ic50=0.099uM | P33981 | Dual specificity protein kinase TTK | COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(OC)c1 | 360.417 | 4.3961 | 61.2 | 5 | 27 | 1 | 6 | 0.571643 |
5ei8 | 2.17 | 2,016 | 5OE | A | 901 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | P33981 | Dual specificity protein kinase TTK | COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1 | 412.457 | 3.578 | 95.57 | 5 | 31 | 1 | 9 | 0.471312 |
5eij | 1.99 | 2,016 | 5OT | A | 302 | ki | = | 1,025 | nM | -5.989276 | BindingDB | Ki=1025nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1 | 433.296 | 2.7475 | 84.22 | 3 | 21 | 3 | 3 | 0.512375 |
5eis | 1.6 | 2,016 | 5OU | A | 201 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | O60885 | Bromodomain-containing protein 4 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1 | 304.737 | 1.6079 | 72.68 | 3 | 21 | 1 | 5 | 0.798711 |
5ejl | 2.3 | 2,016 | C2E | A | 302 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | G3FT00 | Klebsiella pneumoniae genome assembly NOVST | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
5ejl | 2.3 | 2,016 | C2E | A | 301 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | G3FT00 | Klebsiella pneumoniae genome assembly NOVST | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
5ejv | 2.58 | 2,016 | 444 | A | 601 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
5ejv | 2.58 | 2,016 | 444 | B | 601 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
5ek9 | 2.08 | 2,016 | 5P4 | A | 501 | kd | = | 47 | nM | -7.327902 | BindingDB | Kd=47nM,IC50=2020nM,EC50=480nM | P25440 | Bromodomain-containing protein 2 | CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C | 356.422 | 4.2674 | 71.78 | 3 | 26 | 1 | 4 | 0.891448 |
5ek9 | 2.08 | 2,016 | 5P4 | B | 501 | kd | = | 47 | nM | -7.327902 | BindingDB | Kd=47nM,IC50=2020nM,EC50=480nM | P25440 | Bromodomain-containing protein 2 | CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C | 356.422 | 4.2674 | 71.78 | 3 | 26 | 1 | 4 | 0.891448 |
5ekh | 1.34 | 2,016 | 5RD | A | 303 | kd | = | 1.11 | uM | -5.954677 | MOAD | Kd=1.11uM | P00918 | Carbonic anhydrase 2 | CCCC[NH2+]Cc1ccc(S(N)(=O)=O)cc1 | 243.352 | 0.1975 | 76.77 | 6 | 16 | 2 | 2 | 0.700092 |
5ekj | 1.129 | 2,016 | TG4 | A | 303 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P00918 | Carbonic anhydrase 2 | CCCC[NH2+]CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 314.431 | -0.6438 | 105.87 | 9 | 21 | 3 | 3 | 0.527651 |
5ekm | 1.33 | 2,016 | TG5 | A | 304 | kd | = | 0.48 | uM | -6.318759 | MOAD | Kd=0.48uM | P00918 | Carbonic anhydrase 2 | CCCC[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 286.377 | -0.364 | 105.87 | 7 | 19 | 3 | 3 | 0.595657 |
5eko | 2.0 | 2,016 | N17 | A | 401 | ic50 | = | 15,785 | nM | -4.801755 | MOAD | ic50=15785.0nM | O15264 | Mitogen-activated protein kinase 13 | Cc1cn(-c2cccc(C(=O)Nc3ccc(Oc4ccncc4)cc3)c2)cn1 | 370.412 | 4.62032 | 69.04 | 5 | 28 | 1 | 5 | 0.556469 |
5el9 | 1.1 | 2,016 | 5DL | A | 303 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | O23346 | Imidazoleglycerol-phosphate dehydratase 2, chloroplastic | O=P([O-])([O-])C[C@@H](O)Cn1cncn1 | 205.11 | -2.4473 | 114.13 | 4 | 13 | 1 | 7 | 0.545534 |
5elv | 1.92 | 2,016 | 5PX | A | 312 | kd | = | 0.16 | uM | -6.79588 | MOAD | Kd=0.16uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | O=S1(=O)NCN(C2CC2)c2ccc(O)cc21 | 240.284 | 0.6104 | 69.64 | 1 | 16 | 2 | 4 | 0.75431 |
5elv | 1.92 | 2,016 | 5PX | B | 312 | kd | = | 0.16 | uM | -6.79588 | MOAD | Kd=0.16uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | O=S1(=O)NCN(C2CC2)c2ccc(O)cc21 | 240.284 | 0.6104 | 69.64 | 1 | 16 | 2 | 4 | 0.75431 |
5elw | 1.4 | 2,016 | 5LD | A | 303 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | O23346 | Imidazoleglycerol-phosphate dehydratase 2, chloroplastic | O=P([O-])([O-])C[C@H](O)Cn1cncn1 | 205.11 | -2.4473 | 114.13 | 4 | 13 | 1 | 7 | 0.545534 |
5ely | 1.81 | 2,016 | 5PU | A | 817 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C(CC[C@H](Cc1ccc(C(=O)[O-])cc1)C(=O)[O-])NO | 279.248 | -1.7557 | 129.59 | 7 | 20 | 2 | 6 | 0.449182 |
5em3 | 1.4 | 2,016 | 5Q0 | A | 802 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | Oc1cccc2ncccc12 | 145.161 | 1.9404 | 33.12 | 0 | 11 | 1 | 2 | 0.614103 |
5em3 | 1.4 | 2,016 | 5Q0 | A | 801 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | Oc1cccc2ncccc12 | 145.161 | 1.9404 | 33.12 | 0 | 11 | 1 | 2 | 0.614103 |
5em5 | 2.65 | 2,015 | 5Q2 | A | 1101 | ki | = | 37 | nM | -7.431798 | BindingDB | Ki=37nM | P00533 | Epidermal growth factor receptor | C[NH+]1CCN(c2ccc(NC(=O)c3c(NCCc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1 | 466.993 | 2.2699 | 81.67 | 7 | 33 | 4 | 4 | 0.430364 |
5em6 | 2.78 | 2,015 | 5Q3 | A | 1102 | ki | = | 850 | nM | -6.070581 | BindingDB | Ki=850nM | P00533 | Epidermal growth factor receptor | C[NH+]1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1 | 421.485 | 0.0777 | 133.47 | 5 | 31 | 5 | 7 | 0.393867 |
5em7 | 2.81 | 2,015 | 5Q4 | A | 1102 | ki | = | 1,090 | nM | -5.962574 | BindingDB | Ki=1090nM | P00533 | Epidermal growth factor receptor | COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 | 434.52 | 1.7141 | 90.9 | 6 | 32 | 4 | 5 | 0.474343 |
5em8 | 2.8 | 2,015 | 5Q4 | A | 1101 | ki | = | 1,090 | nM | -5.962574 | BindingDB | Ki=1090nM | P00533 | Epidermal growth factor receptor | COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 | 434.52 | 1.7141 | 90.9 | 6 | 32 | 4 | 5 | 0.474343 |
5emj | 2.273 | 2,016 | 5QJ | A | 702 | ic50 | = | 33 | nM | -7.481486 | MOAD | ic50=33.0nM | O14744 | Protein arginine N-methyltransferase 5 | Cn1cnc2ccc(-c3ccnc(NC[C@H](O)C[N@@H+]4CCc5ccccc5C4)c3)cc21 | 414.533 | 2.0493 | 67.41 | 6 | 31 | 3 | 5 | 0.451829 |
5emk | 2.52 | 2,016 | SFG | A | 701 | ic50 | = | 8,600 | nM | -5.065502 | BindingDB | IC50=8600nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
5emk | 2.52 | 2,016 | 5QH | A | 702 | ic50 | <= | 100 | nM | -7 | BindingDB | IC50=<100nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1 | 388.491 | 1.4805 | 66.66 | 6 | 29 | 3 | 3 | 0.599334 |
5eml | 2.39 | 2,016 | 5QK | A | 702 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(COc1cccc2cccnc12)NC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 | 392.479 | 0.7319 | 75.89 | 7 | 29 | 3 | 4 | 0.554262 |
5emm | 2.37 | 2,016 | 5QL | A | 702 | ic50 | <= | 100 | nM | -7 | BindingDB | IC50=<100nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1 | 410.538 | 1.0094 | 75.03 | 7 | 30 | 4 | 4 | 0.549729 |
5emm | 2.37 | 2,016 | SFG | A | 701 | ic50 | = | 8,600 | nM | -5.065502 | BindingDB | IC50=8600nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
5en3 | 1.25 | 2,016 | 7LU | A | 201 | kd | = | 620 | nM | -6.207608 | MOAD | Kd=620.0nM | P02766,P02766 | Transthyretin,Transthyretin | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(Cl)cc(O)c12 | 304.685 | 3.2302 | 90.9 | 1 | 21 | 3 | 5 | 0.600385 |
5en3 | 1.25 | 2,016 | 7LU | B | 201 | kd | = | 620 | nM | -6.207608 | MOAD | Kd=620.0nM | P02766,P02766 | Transthyretin,Transthyretin | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(Cl)cc(O)c12 | 304.685 | 3.2302 | 90.9 | 1 | 21 | 3 | 5 | 0.600385 |
5en4 | 1.52 | 2,016 | 5Q6 | A | 302 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1cccc(-c2cccc(O)c2F)n1)c1cccc(O)c1O | 325.295 | 3.2355 | 90.65 | 3 | 24 | 3 | 5 | 0.507885 |
5enk | 2.11 | 2,016 | 5QV | A | 503 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cncnc3)c(F)cc2F)[NH+]=C(N)S1 | 416.477 | 2.51534 | 91.8 | 3 | 29 | 2 | 6 | 0.68179 |
5enm | 1.98 | 2,016 | 5QU | A | 503 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | P56817 | Beta-secretase 1 | Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)N[C@@H]([NH3+])S1 | 404.466 | 3.06104 | 91.48 | 3 | 28 | 2 | 6 | 0.697198 |
5enn | 2.7 | 2,016 | 5QS | A | 901 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q8NEB9 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 | 391.479 | 3.2075 | 108.74 | 8 | 29 | 3 | 8 | 0.537064 |
5enn | 2.7 | 2,016 | 5QS | B | 901 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM | Q8NEB9 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 | 391.479 | 3.2075 | 108.74 | 8 | 29 | 3 | 8 | 0.537064 |
5eob | 1.75 | 2,016 | 5QQ | A | 1401 | ic50 | = | 0.24 | nM | -9.619789 | MOAD | ic50=0.24nM | P08581 | Hepatocyte growth factor receptor | Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1 | 392.344 | 4.0137 | 68.86 | 3 | 29 | 0 | 6 | 0.464034 |
5eol | 2.2 | 2,016 | 5QO | A | 401 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P11309 | Serine/threonine-protein kinase pim-1 | Cc1nc2cccc3c2nc1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21 | 359.433 | 3.52062 | 82.7 | 0 | 27 | 3 | 4 | 0.536446 |
5eou | 2.4 | 2,016 | ATP | B | 401 | kd | = | 4.37 | uM | -5.359519 | MOAD | Kd=4.37uM | null | null | 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 |
5ep7 | 1.198 | 2,016 | 5QR | A | 1201 | kd | = | 4,000 | nM | -5.39794 | BindingDB | Kd=4000nM | Q92793 | CREB-binding protein | Cn1cc(C(=O)Nc2cccc(C(=O)[O-])c2)ccc1=O | 271.252 | 0.0011 | 91.23 | 3 | 20 | 1 | 5 | 0.850288 |
5epn | 2.3 | 2,016 | 5R2 | A | 1203 | kd | = | 2.2 | nM | -8.657577 | MOAD | Kd=2.2nM | C1KIK8 | NS3 protease | CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 | 754.907 | 3.446 | 195.22 | 8 | 53 | 3 | 11 | 0.334315 |
5epr | 1.65 | 2,016 | 5QY | A | 801 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | P55201 | Peregrin | C[C@@H]1Nc2ccccc2NC1=O | 162.192 | 1.4391 | 41.13 | 0 | 12 | 2 | 2 | 0.605674 |
5eps | 1.47 | 2,016 | 5QX | A | 801 | kd | = | 38 | uM | -4.420216 | MOAD | Kd=38.0uM | P55201 | Peregrin | CN1C(=O)CNc2ccccc21 | 162.192 | 1.0749 | 32.34 | 0 | 12 | 1 | 2 | 0.618625 |
5eq1 | 1.55 | 2,016 | BEA | A | 801 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | P55201 | Peregrin | Cc1cccc2sc3nncn3c12 | 189.243 | 2.25242 | 30.19 | 0 | 13 | 0 | 4 | 0.542642 |
5eqe | 2.4 | 2,016 | 5R8 | A | 501 | kd | = | 132 | uM | -3.879426 | MOAD | Kd=132.0uM | P35790 | Choline kinase alpha | C[N@H+]1CCCN(Cc2ccc(C[NH3+])cc2)CC1 | 235.375 | -0.8511 | 35.32 | 3 | 17 | 2 | 1 | 0.703188 |
5eqe | 2.4 | 2,016 | 5R8 | B | 501 | kd | = | 132 | uM | -3.879426 | MOAD | Kd=132.0uM | P35790 | Choline kinase alpha | C[N@H+]1CCCN(Cc2ccc(C[NH3+])cc2)CC1 | 235.375 | -0.8511 | 35.32 | 3 | 17 | 2 | 1 | 0.703188 |
5eqp | 2.35 | 2,016 | 5R9 | A | 501 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P35790 | Choline kinase alpha | C[N@H+]1CCCN(Cc2ccc3ncccc3c2)CC1 | 256.373 | 0.9552 | 20.57 | 2 | 19 | 1 | 2 | 0.863518 |
5eqp | 2.35 | 2,016 | 5R9 | B | 501 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P35790 | Choline kinase alpha | C[N@H+]1CCCN(Cc2ccc3ncccc3c2)CC1 | 256.373 | 0.9552 | 20.57 | 2 | 19 | 1 | 2 | 0.863518 |
5eqq | 1.65 | 2,016 | 5RS | A | 1203 | kd | = | 6.7 | nM | -8.173925 | MOAD | Kd=6.7nM | C1KIK8 | NS3 protease | CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2CC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1 | 744.912 | 3.3818 | 195.22 | 12 | 52 | 3 | 11 | 0.288413 |
5eqy | 2.5 | 2,016 | 5RA | A | 501 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P35790 | Choline kinase alpha | CN1CCC[N@H+](Cc2ccc(-c3ccc(CN4CCC[N@H+](C)CC4)cc3)c(C#N)c2)CC1 | 433.644 | 0.66608 | 39.15 | 5 | 32 | 2 | 3 | 0.728086 |
5eqy | 2.5 | 2,016 | 5RA | B | 501 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P35790 | Choline kinase alpha | CN1CCC[N@H+](Cc2ccc(-c3ccc(CN4CCC[N@H+](C)CC4)cc3)c(C#N)c2)CC1 | 433.644 | 0.66608 | 39.15 | 5 | 32 | 2 | 3 | 0.728086 |
5er1 | 2.0 | 1,991 | 0HT | E | 327 | ki | = | 960 | nM | -6.017729 | MOAD | Ki=960.0nM | P11838 | ENDOTHIAPEPSIN | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C[C@H](O)[C@@H]([NH3+])CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC | 522.731 | 0.0233 | 148.98 | 16 | 37 | 5 | 5 | 0.194173 |
5er2 | 1.8 | 1,991 | 0EK | E | 327 | ki | = | 0.27 | uM | -6.568636 | MOAD | Ki=0.27uM | P11838 | ENDOTHIAPEPSIN | CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 946.204 | 2.3149 | 274.65 | 26 | 68 | 8 | 10 | 0.054437 |
5erg | 2.202 | 2,016 | SAM | B | 401 | kd | = | 44.33 | uM | -4.353302 | MOAD | Kd=44.33uM | P46959 | tRNA (adenine(58)-N(1))-methyltransferase catalytic subunit TRM61 | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5err | 1.65 | 2,016 | ADP | A | 801 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | Q03555 | Gephyrin | 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 |
5ers | 1.7 | 2,016 | AMP | A | 801 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | Q03555 | Gephyrin | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5et4 | 2.1 | 2,016 | C3P | A | 500 | ki | = | 103,000 | nM | -3.987163 | BindingDB | Ki=103000nM | P61823,P61823 | Ribonuclease pancreatic,Ribonuclease pancreatic | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
5et4 | 2.1 | 2,016 | C3P | B | 500 | ki | = | 103,000 | nM | -3.987163 | BindingDB | Ki=103000nM | P61823,P61823 | Ribonuclease pancreatic,Ribonuclease pancreatic | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
5et4 | 2.1 | 2,016 | C3P | C | 201 | ki | = | 103,000 | nM | -3.987163 | BindingDB | Ki=103000nM | P61823,P61823 | Ribonuclease pancreatic,Ribonuclease pancreatic | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
5et4 | 2.1 | 2,016 | C3P | D | 400 | ki | = | 103,000 | nM | -3.987163 | BindingDB | Ki=103000nM | P61823 | Ribonuclease pancreatic | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
5etb | 1.33 | 2,016 | 5RO | A | 801 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P55201 | Peregrin | CC(=O)c1c[nH]c2c(C)cccc12 | 173.215 | 2.67892 | 32.86 | 1 | 13 | 1 | 1 | 0.660563 |
5eth | 2.803 | 2,016 | 5RT | A | 501 | ic50 | = | 56 | nM | -7.251812 | BindingDB | IC50=56nM | P51449 | Nuclear receptor ROR-gamma | Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c3cccs3)cccc21 | 533.597 | 5.5904 | 62.62 | 5 | 36 | 0 | 5 | 0.336071 |
5eth | 2.803 | 2,016 | 5RT | B | 501 | ic50 | = | 56 | nM | -7.251812 | BindingDB | IC50=56nM | P51449 | Nuclear receptor ROR-gamma | Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c3cccs3)cccc21 | 533.597 | 5.5904 | 62.62 | 5 | 36 | 0 | 5 | 0.336071 |
5etj | 2.3 | 2,016 | IM5 | A | 301 | kd | = | 66 | pM | -10.180456 | MOAD | Kd=66.0pM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5etj | 2.3 | 2,016 | IM5 | B | 301 | kd | = | 66 | pM | -10.180456 | MOAD | Kd=66.0pM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5etj | 2.3 | 2,016 | IM5 | C | 301 | kd | = | 66 | pM | -10.180456 | MOAD | Kd=66.0pM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5etj | 2.3 | 2,016 | IM5 | D | 301 | kd | = | 66 | pM | -10.180456 | MOAD | Kd=66.0pM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5etj | 2.3 | 2,016 | IM5 | E | 301 | kd | = | 66 | pM | -10.180456 | MOAD | Kd=66.0pM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5etj | 2.3 | 2,016 | IM5 | F | 302 | kd | = | 66 | pM | -10.180456 | MOAD | Kd=66.0pM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
5etk | 1.09 | 2,016 | 5RU | A | 202 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1 | 291.311 | 1.6598 | 100.45 | 3 | 20 | 3 | 5 | 0.637117 |
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