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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5mw3 | 2.09 | 2,017 | 5JJ | B | 401 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | CCC#CCN(c1ccc2nccc(N)c2c1)c1c(Cl)cccc1Cl | 370.283 | 5.6753 | 42.15 | 3 | 25 | 1 | 3 | 0.603768 |
5mw4 | 2.19 | 2,017 | 5JU | A | 401 | ki | = | 0.002 | nM | -11.69897 | MOAD | Ki=0.002nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCC[N@H+](C)[C@@H]3CCCN(c4ncnc5c4CC=N5)C3)cc12 | 647.229 | 3.78502 | 128.94 | 10 | 45 | 4 | 8 | 0.194232 |
5mw4 | 2.19 | 2,017 | 5JU | B | 401 | ki | = | 0.002 | nM | -11.69897 | MOAD | Ki=0.002nM | Q8TEK3,Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific,Histone-lysine N-methyltransferase, H3 lysine-79 specific | Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCC[N@H+](C)[C@@H]3CCCN(c4ncnc5c4CC=N5)C3)cc12 | 647.229 | 3.78502 | 128.94 | 10 | 45 | 4 | 8 | 0.194232 |
5mw6 | 1.65 | 2,017 | RC0 | A | 202 | ic50 | = | 18,648 | nM | -4.729368 | MOAD | ic50=18648.0nM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1 | 334.21 | 4.32954 | 55.63 | 3 | 22 | 1 | 5 | 0.774527 |
5mw6 | 1.65 | 2,017 | RC0 | A | 201 | ic50 | = | 18,648 | nM | -4.729368 | MOAD | ic50=18648.0nM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1 | 334.21 | 4.32954 | 55.63 | 3 | 22 | 1 | 5 | 0.774527 |
5mwd | 1.85 | 2,017 | TJ3 | A | 201 | ic50 | = | 632 | nM | -6.199283 | MOAD | ic50=632.0nM | P41182 | B-cell lymphoma 6 protein | Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4)n2)n1 | 354.801 | 3.17074 | 84.73 | 3 | 25 | 2 | 6 | 0.754246 |
5mwg | 1.5 | 2,018 | WGX | A | 801 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P55201,P55201 | Peregrin,Peregrin | Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 | 482.606 | 2.9071 | 93.41 | 4 | 34 | 1 | 7 | 0.577438 |
5mwg | 1.5 | 2,018 | WGX | B | 801 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P55201,P55201 | Peregrin,Peregrin | Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 | 482.606 | 2.9071 | 93.41 | 4 | 34 | 1 | 7 | 0.577438 |
5mwh | 1.65 | 2,018 | UWX | A | 801 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P55201,P55201 | Peregrin,Peregrin | CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1 | 486.594 | 2.0731 | 102.64 | 6 | 34 | 1 | 8 | 0.535425 |
5mwh | 1.65 | 2,018 | UWX | B | 801 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P55201,P55201 | Peregrin,Peregrin | CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1 | 486.594 | 2.0731 | 102.64 | 6 | 34 | 1 | 8 | 0.535425 |
5mwo | 1.962 | 2,017 | J6W | A | 301 | ic50 | = | 0.19 | mM | -3.721246 | MOAD | ic50=0.19mM | P9WMC1 | HTH-type transcriptional regulator EthR | Cc1ccc2sc(CO)cc2c1 | 178.256 | 2.70202 | 20.23 | 1 | 12 | 1 | 2 | 0.711489 |
5mwo | 1.962 | 2,017 | J6W | A | 302 | ic50 | = | 0.19 | mM | -3.721246 | MOAD | ic50=0.19mM | P9WMC1 | HTH-type transcriptional regulator EthR | Cc1ccc2sc(CO)cc2c1 | 178.256 | 2.70202 | 20.23 | 1 | 12 | 1 | 2 | 0.711489 |
5mwp | 1.82 | 2,018 | ECV | A | 1101 | ki | = | 31.6 | nM | -7.500313 | MOAD | Ki=31.6nM | P08235 | Mineralocorticoid receptor | CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 | 399.378 | 1.7005 | 96.97 | 3 | 29 | 2 | 5 | 0.819033 |
5mwy | 1.75 | 2,018 | YNU | A | 1101 | ki | = | 100 | nM | -7 | MOAD | Ki=100.0nM | P08235 | Mineralocorticoid receptor | COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 | 414.498 | 3.1245 | 82.2 | 1 | 30 | 0 | 6 | 0.484334 |
5mwz | 1.25 | 2,018 | KGU | A | 801 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | P55201 | Peregrin | CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)C[NH+]3CCN(C)CC3)cc21 | 457.599 | -0.0379 | 84.02 | 6 | 33 | 2 | 7 | 0.595205 |
5mxf | 1.9 | 2,017 | MFU | A | 402 | kd | = | 0.26 | mM | -3.585027 | MOAD | Kd=0.26mM | C7BLE4 | Photorhabdus asymbiotica lectin PHL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
5mxf | 1.9 | 2,017 | MFU | A | 401 | kd | = | 0.26 | mM | -3.585027 | MOAD | Kd=0.26mM | C7BLE4 | Photorhabdus asymbiotica lectin PHL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
5mxh | 1.95 | 2,017 | GAL | A | 401 | ic50 | = | 377.96 | mM | -0.422554 | MOAD | ic50=377.96mM | C7BLE4 | Photorhabdus asymbiotica lectin PHL | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5mxk | 1.932 | 2,017 | ZHA | A | 301 | ic50 | = | 150 | uM | -3.823909 | MOAD | ic50=150.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | CC(=O)Nc1ccc2c(c1)CCCC2=O | 203.241 | 2.164 | 46.17 | 1 | 15 | 1 | 2 | 0.759827 |
5mxv | 1.626 | 2,017 | K3T | A | 301 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(NC1=NCCS1)c1sc2cc(F)ccc2c1Cl | 314.794 | 3.5264 | 41.46 | 1 | 19 | 1 | 4 | 0.874637 |
5mxx | 1.75 | 2,017 | W4A | A | 701 | ic50 | = | 31 | nM | -7.508638 | MOAD | ic50=31.0nM | Q96SB4 | SRPK1 | Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC[NH+](C)CC2)o1 | 368.379 | 2.19382 | 49.92 | 3 | 26 | 2 | 3 | 0.873395 |
5my8 | 1.7 | 2,017 | RXZ | A | 724 | kd | = | 72 | nM | -7.142668 | MOAD | Kd=72.0nM | Q96SB4 | SRSF protein kinase 1,SRSF protein kinase 1 | O=C(Nc1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1 | 508.524 | 3.9128 | 75.7 | 6 | 37 | 2 | 5 | 0.413221 |
5myd | 2.3 | 2,017 | DUP | A | 201 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | A0A2D0TC86 | DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
5myd | 2.3 | 2,017 | DUP | B | 201 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | A0A2D0TC86 | DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
5myd | 2.3 | 2,017 | DUP | C | 201 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | A0A2D0TC86 | DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
5myd | 2.3 | 2,017 | DUP | D | 201 | ic50 | = | 13.9 | uM | -4.856985 | MOAD | ic50=13.9uM | A0A2D0TC86 | DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
5myg | 2.3 | 2,017 | LS8 | A | 801 | kd | = | 31 | nM | -7.508638 | MOAD | Kd=31.0nM | P55201,P55201,P55201 | Peregrin,Peregrin,Peregrin | COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C | 383.429 | 2.528 | 101.19 | 4 | 27 | 1 | 6 | 0.745951 |
5myg | 2.3 | 2,017 | LS8 | B | 801 | kd | = | 31 | nM | -7.508638 | MOAD | Kd=31.0nM | P55201,P55201 | Peregrin,Peregrin | COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C | 383.429 | 2.528 | 101.19 | 4 | 27 | 1 | 6 | 0.745951 |
5myg | 2.3 | 2,017 | LS8 | C | 801 | kd | = | 31 | nM | -7.508638 | MOAD | Kd=31.0nM | P55201,P55201 | Peregrin,Peregrin | COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C | 383.429 | 2.528 | 101.19 | 4 | 27 | 1 | 6 | 0.745951 |
5myg | 2.3 | 2,017 | LS8 | D | 801 | kd | = | 31 | nM | -7.508638 | MOAD | Kd=31.0nM | P55201 | Peregrin | COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C | 383.429 | 2.528 | 101.19 | 4 | 27 | 1 | 6 | 0.745951 |
5myl | 1.724 | 2,017 | Q2N | A | 301 | ic50 | = | 9.9 | uM | -5.004365 | MOAD | ic50=9.9uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1 | 313.357 | 3.5254 | 54.88 | 4 | 22 | 1 | 4 | 0.801494 |
5mym | 2.28 | 2,017 | HYV | B | 301 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | P9WMC1,P9WMC1 | HTH-type transcriptional regulator EthR,HTH-type transcriptional regulator EthR | O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCC(Cc2ccccc2)CC1 | 435.597 | 4.0265 | 54.26 | 5 | 31 | 0 | 6 | 0.60729 |
5mym | 2.28 | 2,017 | HYV | C | 301 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | P9WMC1,P9WMC1,P9WMC1 | HTH-type transcriptional regulator EthR,HTH-type transcriptional regulator EthR,HTH-type transcriptional regulator EthR | O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCC(Cc2ccccc2)CC1 | 435.597 | 4.0265 | 54.26 | 5 | 31 | 0 | 6 | 0.60729 |
5myn | 1.564 | 2,017 | ZUF | A | 301 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | Clc1ccc(Nc2nc(-c3ccccn3)cs2)nc1 | 288.763 | 3.9971 | 50.7 | 3 | 19 | 1 | 5 | 0.791346 |
5myr | 1.828 | 2,017 | UDY | A | 301 | ic50 | = | 22 | uM | -4.657577 | MOAD | ic50=22.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1 | 328.397 | 4.6975 | 50.7 | 3 | 22 | 1 | 6 | 0.5922 |
5mys | 1.587 | 2,017 | YP6 | A | 301 | ic50 | = | 50 | uM | -4.30103 | MOAD | ic50=50.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(COc1cccc(F)c1)Nc1nc(-c2ccccn2)cs1 | 329.356 | 3.3617 | 64.11 | 5 | 23 | 1 | 5 | 0.779409 |
5mz3 | 2.15 | 2,017 | 8EN | A | 401 | ic50 | = | 0.0002 | uM | -9.69897 | MOAD | ic50=0.0002uM | Q16539 | Mitogen-activated protein kinase 14 | CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1 | 452.436 | 5.53922 | 75.5 | 4 | 33 | 2 | 4 | 0.427013 |
5mz8 | 2.2 | 2,017 | SIN | A | 501 | kd | = | 4.9 | mM | -2.309804 | MOAD | Kd=4.9mM | A9SS48,A9SS48 | aldehyde dehydrogenase 21,aldehyde dehydrogenase 21 | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
5mz8 | 2.2 | 2,017 | SIN | B | 501 | kd | = | 4.9 | mM | -2.309804 | MOAD | Kd=4.9mM | A9SS48,A9SS48 | aldehyde dehydrogenase 21,aldehyde dehydrogenase 21 | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
5mz8 | 2.2 | 2,017 | SIN | C | 501 | kd | = | 4.9 | mM | -2.309804 | MOAD | Kd=4.9mM | A9SS48,A9SS48 | aldehyde dehydrogenase 21,aldehyde dehydrogenase 21 | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
5mz8 | 2.2 | 2,017 | SIN | D | 502 | kd | = | 4.9 | mM | -2.309804 | MOAD | Kd=4.9mM | A9SS48,A9SS48 | aldehyde dehydrogenase 21,aldehyde dehydrogenase 21 | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
5mzc | 1.82 | 2,017 | 8EQ | A | 503 | ic50 | = | 5.012 | nM | -8.299989 | MOAD | ic50=5.012nM | Q84HF5 | Kynurenine 3-monooxygenase | CCOc1cc2oc(=O)n(CCC(=O)[O-])c2cc1Cl | 284.675 | 0.7866 | 84.5 | 5 | 19 | 0 | 6 | 0.810118 |
5mzc | 1.82 | 2,017 | 8EQ | A | 504 | ic50 | = | 5.012 | nM | -8.299989 | MOAD | ic50=5.012nM | Q84HF5 | Kynurenine 3-monooxygenase | CCOc1cc2oc(=O)n(CCC(=O)[O-])c2cc1Cl | 284.675 | 0.7866 | 84.5 | 5 | 19 | 0 | 6 | 0.810118 |
5mzc | 1.82 | 2,017 | 8EQ | A | 505 | ic50 | = | 5.012 | nM | -8.299989 | MOAD | ic50=5.012nM | Q84HF5,Q84HF5 | Kynurenine 3-monooxygenase,Kynurenine 3-monooxygenase | CCOc1cc2oc(=O)n(CCC(=O)[O-])c2cc1Cl | 284.675 | 0.7866 | 84.5 | 5 | 19 | 0 | 6 | 0.810118 |
5mzc | 1.82 | 2,017 | 8EQ | B | 503 | ic50 | = | 5.012 | nM | -8.299989 | MOAD | ic50=5.012nM | Q84HF5 | Kynurenine 3-monooxygenase | CCOc1cc2oc(=O)n(CCC(=O)[O-])c2cc1Cl | 284.675 | 0.7866 | 84.5 | 5 | 19 | 0 | 6 | 0.810118 |
5mzc | 1.82 | 2,017 | 8EQ | B | 504 | ic50 | = | 5.012 | nM | -8.299989 | MOAD | ic50=5.012nM | Q84HF5 | Kynurenine 3-monooxygenase | CCOc1cc2oc(=O)n(CCC(=O)[O-])c2cc1Cl | 284.675 | 0.7866 | 84.5 | 5 | 19 | 0 | 6 | 0.810118 |
5mzg | 1.85 | 2,018 | 2GE | A | 201 | ic50 | = | 138 | nM | -6.860121 | MOAD | ic50=138.0nM | P53368,P53368 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 295.173 | 3.6069 | 63.83 | 3 | 19 | 2 | 4 | 0.907634 |
5mzg | 1.85 | 2,018 | 2GE | B | 201 | ic50 | = | 138 | nM | -6.860121 | MOAD | ic50=138.0nM | P53368,P53368 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 295.173 | 3.6069 | 63.83 | 3 | 19 | 2 | 4 | 0.907634 |
5mzi | 1.71 | 2,017 | FYK | A | 503 | ic50 | = | 3.162 | nM | -8.500038 | MOAD | ic50=3.162nM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21 | 296.686 | 0.9291 | 84.5 | 5 | 20 | 0 | 6 | 0.8192 |
5mzi | 1.71 | 2,017 | FYK | A | 505 | ic50 | = | 3.162 | nM | -8.500038 | MOAD | ic50=3.162nM | Q84HF5,Q84HF5 | Kynurenine 3-monooxygenase,Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21 | 296.686 | 0.9291 | 84.5 | 5 | 20 | 0 | 6 | 0.8192 |
5mzi | 1.71 | 2,017 | FYK | A | 504 | ic50 | = | 3.162 | nM | -8.500038 | MOAD | ic50=3.162nM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21 | 296.686 | 0.9291 | 84.5 | 5 | 20 | 0 | 6 | 0.8192 |
5mzi | 1.71 | 2,017 | FYK | B | 503 | ic50 | = | 3.162 | nM | -8.500038 | MOAD | ic50=3.162nM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21 | 296.686 | 0.9291 | 84.5 | 5 | 20 | 0 | 6 | 0.8192 |
5mzi | 1.71 | 2,017 | FYK | B | 504 | ic50 | = | 3.162 | nM | -8.500038 | MOAD | ic50=3.162nM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21 | 296.686 | 0.9291 | 84.5 | 5 | 20 | 0 | 6 | 0.8192 |
5mzk | 1.82 | 2,017 | OK1 | A | 504 | ic50 | = | 251.2 | uM | -3.59998 | MOAD | ic50=251.2uM | Q84HF5,Q84HF5 | Kynurenine 3-monooxygenase,Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21 | 324.74 | 1.5668 | 84.5 | 6 | 22 | 0 | 6 | 0.804841 |
5mzk | 1.82 | 2,017 | OK1 | A | 503 | ic50 | = | 251.2 | uM | -3.59998 | MOAD | ic50=251.2uM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21 | 324.74 | 1.5668 | 84.5 | 6 | 22 | 0 | 6 | 0.804841 |
5mzk | 1.82 | 2,017 | OK1 | B | 503 | ic50 | = | 251.2 | uM | -3.59998 | MOAD | ic50=251.2uM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21 | 324.74 | 1.5668 | 84.5 | 6 | 22 | 0 | 6 | 0.804841 |
5n0d | 1.7 | 2,017 | 8F2 | A | 302 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1 | 424.478 | 2.5331 | 120.93 | 3 | 30 | 3 | 5 | 0.558104 |
5n0e | 1.75 | 2,017 | 8F3 | A | 302 | ki | = | 3.6 | nM | -8.443697 | MOAD | Ki=3.6nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1 | 424.478 | 2.5331 | 120.93 | 3 | 30 | 3 | 5 | 0.558104 |
5n0f | 1.69 | 2,017 | 7K2 | A | 401 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | Q9Z4P9 | Alpha-1,6-mannanase | OC[C@H]1O[C@H](SC[C@H]2C[NH2+]C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 326.391 | -4.5655 | 147.22 | 4 | 21 | 7 | 8 | 0.273159 |
5n0f | 1.69 | 2,017 | 7K2 | B | 401 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | Q9Z4P9 | Alpha-1,6-mannanase | OC[C@H]1O[C@H](SC[C@H]2C[NH2+]C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 326.391 | -4.5655 | 147.22 | 4 | 21 | 7 | 8 | 0.273159 |
5n17 | 1.6 | 2,017 | 8FK | A | 401 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | Q5A4W8,Q5A4W8 | Bromodomain-containing factor 1,Bromodomain-containing factor 1 | CN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H]3CCCO3)ccc21 | 354.431 | 3.5453 | 58.64 | 2 | 25 | 1 | 4 | 0.896048 |
5n17 | 1.6 | 2,017 | 8FK | B | 401 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | Q5A4W8 | Bromodomain-containing factor 1 | CN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H]3CCCO3)ccc21 | 354.431 | 3.5453 | 58.64 | 2 | 25 | 1 | 4 | 0.896048 |
5n18 | 1.45 | 2,017 | 8HZ | A | 501 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | Q5A4W8 | Bromodomain-containing factor 1 | Cc1ccc(Nc2c(-c3ccc(O)cc3)nc3c(C)cccn23)cc1 | 329.403 | 5.06734 | 49.56 | 3 | 25 | 2 | 4 | 0.551695 |
5n1p | 1.448 | 2,018 | 8GK | A | 301 | kd | = | 25 | uM | -4.60206 | MOAD | Kd=25.0uM | Q81EJ6,Q81EJ6 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1cccc2ccccc12 | 187.198 | 1.9588 | 49.33 | 1 | 14 | 2 | 2 | 0.529256 |
5n1p | 1.448 | 2,018 | 8GK | B | 301 | kd | = | 25 | uM | -4.60206 | MOAD | Kd=25.0uM | Q81EJ6,Q81EJ6,Q81EJ6 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1cccc2ccccc12 | 187.198 | 1.9588 | 49.33 | 1 | 14 | 2 | 2 | 0.529256 |
5n1p | 1.448 | 2,018 | 8GK | C | 301 | kd | = | 25 | uM | -4.60206 | MOAD | Kd=25.0uM | Q81EJ6,Q81EJ6 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1cccc2ccccc12 | 187.198 | 1.9588 | 49.33 | 1 | 14 | 2 | 2 | 0.529256 |
5n1p | 1.448 | 2,018 | 8GK | D | 301 | kd | = | 25 | uM | -4.60206 | MOAD | Kd=25.0uM | Q81EJ6,Q81EJ6,Q81EJ6 | Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase,Peptidoglycan N-acetylglucosamine deacetylase | O=C(NO)c1cccc2ccccc12 | 187.198 | 1.9588 | 49.33 | 1 | 14 | 2 | 2 | 0.529256 |
5n1r | 1.3 | 2,017 | 8GH | A | 303 | ki | = | 11 | nM | -7.958607 | BindingDB | Ki=11nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2ccc(Cn3cccn3)cc2)cc1 | 313.382 | 2.2458 | 77.98 | 4 | 22 | 1 | 4 | 0.802132 |
5n1s | 1.3 | 2,017 | 8GE | A | 303 | ki | = | 10 | nM | -8 | BindingDB | Ki=10nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1 | 272.329 | 2.4823 | 75.95 | 2 | 19 | 2 | 2 | 0.751587 |
5n1x | 1.72 | 2,017 | 8HH | B | 201 | kd | = | 689 | uM | -3.161781 | MOAD | Kd=689.0uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | CCNc1cc(-c2cccnc2)nc2ccnn12 | 239.282 | 2.2231 | 55.11 | 3 | 18 | 1 | 5 | 0.761078 |
5n1x | 1.72 | 2,017 | 8HH | B | 202 | kd | = | 689 | uM | -3.161781 | MOAD | Kd=689.0uM | P41182,P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | CCNc1cc(-c2cccnc2)nc2ccnn12 | 239.282 | 2.2231 | 55.11 | 3 | 18 | 1 | 5 | 0.761078 |
5n1x | 1.72 | 2,017 | 8HH | C | 201 | kd | = | 689 | uM | -3.161781 | MOAD | Kd=689.0uM | P41182,P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | CCNc1cc(-c2cccnc2)nc2ccnn12 | 239.282 | 2.2231 | 55.11 | 3 | 18 | 1 | 5 | 0.761078 |
5n1x | 1.72 | 2,017 | 8HH | D | 201 | kd | = | 689 | uM | -3.161781 | MOAD | Kd=689.0uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | CCNc1cc(-c2cccnc2)nc2ccnn12 | 239.282 | 2.2231 | 55.11 | 3 | 18 | 1 | 5 | 0.761078 |
5n1z | 1.81 | 2,017 | 8GQ | A | 202 | kd | = | 0.0065 | uM | -8.187087 | MOAD | Kd=0.0065uM | P41182 | B-cell lymphoma 6 protein | N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3 | 487.52 | 2.13408 | 137.04 | 1 | 36 | 3 | 10 | 0.440914 |
5n20 | 1.38 | 2,017 | 8GN | A | 201 | ic50 | = | 61 | uM | -4.21467 | MOAD | ic50=61.0uM | P41182 | B-cell lymphoma 6 protein | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H]([NH+](C)C)C1 | 460.566 | 1.60048 | 114.82 | 7 | 34 | 4 | 8 | 0.423395 |
5n21 | 1.58 | 2,017 | 8HN | A | 202 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)[O-])nc12 | 430.448 | 1.33808 | 138.48 | 5 | 32 | 2 | 9 | 0.61827 |
5n21 | 1.58 | 2,017 | 8HN | B | 202 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)[O-])nc12 | 430.448 | 1.33808 | 138.48 | 5 | 32 | 2 | 9 | 0.61827 |
5n24 | 1.5 | 2,017 | 8HE | A | 303 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM | P00918 | Carbonic anhydrase 2 | N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 258.302 | 1.87268 | 83.95 | 2 | 18 | 1 | 3 | 0.891995 |
5n24 | 1.5 | 2,017 | 8HE | A | 302 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM | P00918 | Carbonic anhydrase 2 | N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 258.302 | 1.87268 | 83.95 | 2 | 18 | 1 | 3 | 0.891995 |
5n25 | 1.4 | 2,017 | 8HK | A | 303 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cccnc2)cc1 | 234.28 | 1.396 | 73.05 | 2 | 16 | 1 | 3 | 0.853058 |
5n25 | 1.4 | 2,017 | 8HK | A | 302 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cccnc2)cc1 | 234.28 | 1.396 | 73.05 | 2 | 16 | 1 | 3 | 0.853058 |
5n2d | 2.35 | 2,017 | 8J8 | B | 201 | ic50 | ~ | 50 | uM | -4.30103 | MOAD | ic50~50.0uM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1C[NH2+]CCNC(C)=O | 449.571 | 3.45772 | 73.4 | 11 | 33 | 2 | 4 | 0.439938 |
5n2d | 2.35 | 2,017 | 8J8 | D | 201 | ic50 | ~ | 50 | uM | -4.30103 | MOAD | ic50~50.0uM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1C[NH2+]CCNC(C)=O | 449.571 | 3.45772 | 73.4 | 11 | 33 | 2 | 4 | 0.439938 |
5n2f | 1.7 | 2,017 | 8HW | B | 201 | ic50 | = | 80 | nM | -7.09691 | MOAD | ic50=80.0nM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | Cc1c(COc2cc(F)c(C[NH2+]CC(=O)CC(=O)[O-])cc2F)cccc1-c1ccc2c(c1)OCCO2 | 497.494 | 2.06292 | 101.5 | 10 | 36 | 1 | 6 | 0.43062 |
5n3w | 2.3 | 2,017 | 8KW | A | 704 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | P09960 | Leukotriene A-4 hydrolase | COc1cc(O)cc(CCc2ccccc2O)c1 | 244.29 | 2.8916 | 49.69 | 4 | 18 | 2 | 3 | 0.869039 |
5n49 | 1.94 | 2,017 | 8LW | B | 701 | ic50 | = | 450 | nM | -6.346787 | MOAD | ic50=450.0nM | O95696,O95696 | Bromodomain-containing protein 1,Bromodomain-containing protein 1 | Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C | 371.396 | 3.13922 | 64.31 | 1 | 28 | 0 | 5 | 0.48302 |
5n4s | 1.2 | 2,017 | R38 | A | 504 | ic50 | = | 0.055 | uM | -7.259637 | MOAD | ic50=0.055uM | Q9K2N0,Q9K2N0 | Beta-lactamase VIM-2,Beta-lactamase VIM-2 | C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 305.379 | 0.511 | 85.02 | 6 | 21 | 3 | 4 | 0.679909 |
5n4s | 1.2 | 2,017 | R38 | B | 504 | ic50 | = | 0.055 | uM | -7.259637 | MOAD | ic50=0.055uM | Q9K2N0,Q9K2N0 | Beta-lactamase VIM-2,Beta-lactamase VIM-2 | C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 305.379 | 0.511 | 85.02 | 6 | 21 | 3 | 4 | 0.679909 |
5n4t | 1.16 | 2,017 | R59 | A | 504 | ic50 | = | 1.06 | uM | -5.974694 | MOAD | ic50=1.06uM | Q9K2N0,Q9K2N0 | Beta-lactamase VIM-2,Beta-lactamase VIM-2 | C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 305.379 | 0.511 | 85.02 | 6 | 21 | 3 | 4 | 0.679909 |
5n4t | 1.16 | 2,017 | R59 | B | 304 | ic50 | = | 1.06 | uM | -5.974694 | MOAD | ic50=1.06uM | Q9K2N0,Q9K2N0 | Beta-lactamase VIM-2,Beta-lactamase VIM-2 | C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 305.379 | 0.511 | 85.02 | 6 | 21 | 3 | 4 | 0.679909 |
5n53 | 1.48 | 2,017 | 8NB | A | 301 | kd | = | 2.8 | mM | -2.552842 | MOAD | Kd=2.8mM | O43175 | D-3-phosphoglycerate dehydrogenase | COc1ccc(NC(C)=O)cc1Cl | 199.637 | 2.307 | 38.33 | 2 | 13 | 1 | 2 | 0.794003 |
5n53 | 1.48 | 2,017 | 8NB | B | 301 | kd | = | 2.8 | mM | -2.552842 | MOAD | Kd=2.8mM | O43175 | D-3-phosphoglycerate dehydrogenase | COc1ccc(NC(C)=O)cc1Cl | 199.637 | 2.307 | 38.33 | 2 | 13 | 1 | 2 | 0.794003 |
5n55 | 1.99 | 2,017 | 8NN | A | 502 | kd | = | 1.03 | uM | -5.987163 | MOAD | Kd=1.03uM | Q8GKX2,Q8GKX2 | Class B metallo-beta-lactamase,Class B metallo-beta-lactamase | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1nc(Cl)c2ccccc2c1O | 408.821 | 2.1661 | 118.14 | 5 | 29 | 3 | 5 | 0.437215 |
5n55 | 1.99 | 2,017 | 8NN | B | 502 | kd | = | 1.03 | uM | -5.987163 | MOAD | Kd=1.03uM | Q8GKX2,Q8GKX2 | Class B metallo-beta-lactamase,Class B metallo-beta-lactamase | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1nc(Cl)c2ccccc2c1O | 408.821 | 2.1661 | 118.14 | 5 | 29 | 3 | 5 | 0.437215 |
5n55 | 1.99 | 2,017 | 8NN | C | 502 | kd | = | 1.03 | uM | -5.987163 | MOAD | Kd=1.03uM | Q8GKX2 | Class B metallo-beta-lactamase | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1nc(Cl)c2ccccc2c1O | 408.821 | 2.1661 | 118.14 | 5 | 29 | 3 | 5 | 0.437215 |
5n58 | 1.957 | 2,017 | 93W | A | 502 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | Q8GKX2,Q8GKX2 | Class B metallo-beta-lactamase,Class B metallo-beta-lactamase | O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1nc(Cl)c2ccccc2c1O | 408.821 | 2.1661 | 118.14 | 5 | 29 | 3 | 5 | 0.437215 |
5n58 | 1.957 | 2,017 | 93W | B | 502 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | Q8GKX2 | Class B metallo-beta-lactamase | O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])c1nc(Cl)c2ccccc2c1O | 408.821 | 2.1661 | 118.14 | 5 | 29 | 3 | 5 | 0.437215 |
5n5s | 2.3 | 2,017 | NAP | A | 600 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | A9SS48 | Aldehyde dehydrogenase 21 (ALDH21) | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
5n5s | 2.3 | 2,017 | NAP | B | 502 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | A9SS48 | Aldehyde dehydrogenase 21 (ALDH21) | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
5n5s | 2.3 | 2,017 | NAP | C | 501 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | A9SS48 | Aldehyde dehydrogenase 21 (ALDH21) | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
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