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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4m0e | 2.0 | 2,013 | 1YL | B | 605 | ki | = | 0.7 | uM | -6.154902 | MOAD | Ki=0.7uM | P22303 | Acetylcholinesterase | Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 | 278.307 | 3.29102 | 43.37 | 0 | 21 | 0 | 3 | 0.69445 |
4m0f | 2.304 | 2,013 | 1YK | A | 604 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | P22303 | Acetylcholinesterase | COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC | 526.582 | 3.4536 | 124.66 | 4 | 38 | 2 | 9 | 0.616235 |
4m0f | 2.304 | 2,013 | 1YK | B | 605 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | P22303 | Acetylcholinesterase | COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC | 526.582 | 3.4536 | 124.66 | 4 | 38 | 2 | 9 | 0.616235 |
4m0r | 1.96 | 2,014 | 644 | A | 600 | ki | = | 6.2 | uM | -5.207608 | MOAD | Ki=6.2uM | P9WFX5 | Anthranilate phosphoribosyltransferase | O=C([O-])c1ccccc1Nc1cccc(Nc2ccccc2C(=O)[O-])c1C(=O)[O-] | 389.343 | 0.2643 | 144.45 | 7 | 29 | 2 | 8 | 0.585525 |
4m0r | 1.96 | 2,014 | 644 | B | 600 | ki | = | 6.2 | uM | -5.207608 | MOAD | Ki=6.2uM | P9WFX5 | Anthranilate phosphoribosyltransferase | O=C([O-])c1ccccc1Nc1cccc(Nc2ccccc2C(=O)[O-])c1C(=O)[O-] | 389.343 | 0.2643 | 144.45 | 7 | 29 | 2 | 8 | 0.585525 |
4m0y | 1.7 | 2,014 | M0Y | A | 702 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | Q08881 | Tyrosine-protein kinase ITK/TSK | NC(=O)Nc1cn(-c2cccc3ccccc23)nc1C(N)=O | 295.302 | 1.615 | 116.03 | 3 | 22 | 3 | 4 | 0.681173 |
4m0y | 1.7 | 2,014 | M0Y | A | 701 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | Q08881 | Tyrosine-protein kinase ITK/TSK | NC(=O)Nc1cn(-c2cccc3ccccc23)nc1C(N)=O | 295.302 | 1.615 | 116.03 | 3 | 22 | 3 | 4 | 0.681173 |
4m0z | 2.0 | 2,014 | M0Z | A | 702 | kd | = | 6.4 | uM | -5.19382 | MOAD | Kd=6.4uM | Q08881 | Tyrosine-protein kinase ITK/TSK | COc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1 | 325.328 | 1.6236 | 125.26 | 4 | 24 | 3 | 5 | 0.673595 |
4m0z | 2.0 | 2,014 | M0Z | A | 701 | kd | = | 6.4 | uM | -5.19382 | MOAD | Kd=6.4uM | Q08881 | Tyrosine-protein kinase ITK/TSK | COc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1 | 325.328 | 1.6236 | 125.26 | 4 | 24 | 3 | 5 | 0.673595 |
4m11 | 2.45 | 2,014 | MXM | A | 606 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | 351.409 | 1.95092 | 99.6 | 2 | 23 | 2 | 6 | 0.861367 |
4m11 | 2.45 | 2,014 | MXM | B | 606 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | 351.409 | 1.95092 | 99.6 | 2 | 23 | 2 | 6 | 0.861367 |
4m11 | 2.45 | 2,014 | MXM | C | 606 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | 351.409 | 1.95092 | 99.6 | 2 | 23 | 2 | 6 | 0.861367 |
4m11 | 2.45 | 2,014 | MXM | D | 606 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | 351.409 | 1.95092 | 99.6 | 2 | 23 | 2 | 6 | 0.861367 |
4m12 | 2.15 | 2,014 | 1YZ | A | 701 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | Q08881 | Tyrosine-protein kinase ITK/TSK | CCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1 | 339.355 | 2.0137 | 125.26 | 5 | 25 | 3 | 5 | 0.657125 |
4m13 | 1.85 | 2,014 | 1E0 | A | 701 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | Q08881 | Tyrosine-protein kinase ITK/TSK | CCCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1 | 353.382 | 2.4038 | 125.26 | 6 | 26 | 3 | 5 | 0.628873 |
4m2r | 1.993 | 2,013 | BZ1 | A | 302 | ki | = | 3.2 | nM | -8.49485 | MOAD | Ki=3.2nM | P00918 | Carbonic anhydrase 2 | CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 384.525 | -0.9393 | 123.38 | 7 | 23 | 2 | 6 | 0.587439 |
4m2u | 1.999 | 2,013 | ETS | A | 302 | ki | = | 9.1 | nM | -8.040959 | MOAD | Ki=9.1nM | P00918 | Carbonic anhydrase 2 | CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 325.457 | -0.4142 | 110.91 | 3 | 19 | 2 | 5 | 0.786337 |
4m2v | 1.718 | 2,013 | BZ1 | A | 302 | kd | = | 0.13 | nM | -9.886057 | BindingDB | Ki=3nM,IC50=3.2nM,Kd=0.13nM | P00918 | Carbonic anhydrase 2 | CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 384.525 | -0.9393 | 123.38 | 7 | 23 | 2 | 6 | 0.587439 |
4m2w | 1.658 | 2,013 | ETS | A | 302 | kd | = | 0.043 | nM | -10.366532 | BindingDB | Ki=9nM,IC50=26.61nM,Kd=0.043000nM | P00918 | Carbonic anhydrase 2 | CC[NH2+][C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 325.457 | -0.4142 | 110.91 | 3 | 19 | 2 | 5 | 0.786337 |
4m3b | 2.001 | 2,014 | 2B2 | A | 301 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P9WMC1 | HTH-type transcriptional regulator EthR | Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1 | 314.332 | 3.80072 | 41.99 | 4 | 21 | 1 | 3 | 0.932419 |
4m3d | 1.9 | 2,014 | 2H2 | A | 301 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(NCCC(F)(F)F)c1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1 | 410.417 | 2.6988 | 75.27 | 6 | 28 | 2 | 3 | 0.71944 |
4m3e | 2.109 | 2,014 | 2B3 | A | 301 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | P9WMC1 | HTH-type transcriptional regulator EthR | CCCS(=O)(=O)NCc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1 | 435.493 | 3.3217 | 88.16 | 9 | 28 | 2 | 5 | 0.632556 |
4m3f | 2.0 | 2,014 | 2D1 | A | 301 | ic50 | = | 4.9 | uM | -5.309804 | MOAD | ic50=4.9uM | P9WMC1 | HTH-type transcriptional regulator EthR | Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1 | 324.471 | 3.44292 | 59.06 | 6 | 21 | 1 | 4 | 0.885212 |
4m3g | 2.3 | 2,014 | 2G1 | A | 301 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | P9WMC1 | HTH-type transcriptional regulator EthR | Cc1nc(-c2ccc(S(=O)(=O)NCCC(F)(F)F)cc2)cs1 | 350.387 | 3.34922 | 59.06 | 5 | 22 | 1 | 4 | 0.899596 |
4m3q | 2.718 | 2,013 | 24K | A | 906 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 | 341.459 | 3.466 | 82.96 | 7 | 25 | 3 | 6 | 0.669021 |
4m3q | 2.718 | 2,013 | 24K | B | 904 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 | 341.459 | 3.466 | 82.96 | 7 | 25 | 3 | 6 | 0.669021 |
4m49 | 2.052 | 2,013 | 22Y | A | 803 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | C[C@@H](Nc1nc(-c2cc(C(=O)[O-])ccc2Cl)cnc1N)c1ccccc1 | 367.816 | 2.9158 | 103.96 | 5 | 26 | 2 | 6 | 0.718086 |
4m49 | 2.052 | 2,013 | 22Y | C | 803 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | C[C@@H](Nc1nc(-c2cc(C(=O)[O-])ccc2Cl)cnc1N)c1ccccc1 | 367.816 | 2.9158 | 103.96 | 5 | 26 | 2 | 6 | 0.718086 |
4m49 | 2.052 | 2,013 | 22Y | D | 802 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | C[C@@H](Nc1nc(-c2cc(C(=O)[O-])ccc2Cl)cnc1N)c1ccccc1 | 367.816 | 2.9158 | 103.96 | 5 | 26 | 2 | 6 | 0.718086 |
4m4q | 2.502 | 2,013 | 21A | A | 304 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | F0TRT1 | Polymerase PA | O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(-c3nnn[nH]3)cc2)cc1O | 349.325 | 2.7337 | 107.55 | 3 | 26 | 3 | 5 | 0.527031 |
4m52 | 2.4 | 2,013 | M52 | A | 502 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P9WHH9,P9WHH9 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 | 429.296 | 1.6941 | 114.62 | 6 | 25 | 2 | 6 | 0.722586 |
4m52 | 2.4 | 2,013 | M52 | B | 502 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P9WHH9,P9WHH9,P9WHH9 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 | 429.296 | 1.6941 | 114.62 | 6 | 25 | 2 | 6 | 0.722586 |
4m52 | 2.4 | 2,013 | M52 | C | 502 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P9WHH9,P9WHH9 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 | 429.296 | 1.6941 | 114.62 | 6 | 25 | 2 | 6 | 0.722586 |
4m52 | 2.4 | 2,013 | M52 | D | 502 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P9WHH9,P9WHH9 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 | 429.296 | 1.6941 | 114.62 | 6 | 25 | 2 | 6 | 0.722586 |
4m5g | 1.31 | 2,014 | YH1 | A | 302 | kd | = | 9.7 | uM | -5.013228 | MOAD | Kd=9.7uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]c(SCC(=O)c3ccccc3)nc2c(=O)[nH]1 | 301.331 | 1.2034 | 117.52 | 4 | 21 | 3 | 6 | 0.492145 |
4m5h | 1.11 | 2,014 | YH2 | A | 302 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1 | 298.331 | 1.39238 | 124.24 | 3 | 21 | 3 | 6 | 0.627555 |
4m5i | 1.08 | 2,014 | YH6 | A | 205 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1 | 315.358 | 1.51182 | 117.52 | 4 | 22 | 3 | 6 | 0.496013 |
4m5j | 1.696 | 2,014 | YH5 | A | 302 | kd | = | 14.5 | uM | -4.838632 | MOAD | Kd=14.5uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | COc1ccc(C(=O)CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1 | 331.357 | 1.212 | 126.75 | 5 | 23 | 3 | 7 | 0.473504 |
4m5k | 1.296 | 2,014 | YH3 | A | 305 | kd | = | 5.9 | uM | -5.229148 | MOAD | Kd=5.9uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Cc1cccc(C(=O)CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1 | 315.358 | 1.51182 | 117.52 | 4 | 22 | 3 | 6 | 0.496013 |
4m5l | 1.094 | 2,014 | YH4 | A | 306 | kd | = | 18.9 | uM | -4.723538 | MOAD | Kd=18.9uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 | 315.358 | 1.51182 | 117.52 | 4 | 22 | 3 | 6 | 0.496013 |
4m5m | 1.118 | 2,014 | DX4 | A | 401 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1nc2[nH]cnc2c(=S)[nH]1 | 167.197 | 0.59769 | 83.38 | 0 | 11 | 3 | 4 | 0.501491 |
4m5n | 2.0 | 2,014 | YH7 | A | 504 | kd | = | 7.5 | uM | -5.124939 | MOAD | Kd=7.5uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1[nH]c(=S)nc2[nH]cnc12 | 167.197 | 0.59769 | 83.38 | 0 | 11 | 3 | 4 | 0.501491 |
4m5n | 2.0 | 2,014 | YH7 | B | 204 | kd | = | 7.5 | uM | -5.124939 | MOAD | Kd=7.5uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | Nc1[nH]c(=S)nc2[nH]cnc12 | 167.197 | 0.59769 | 83.38 | 0 | 11 | 3 | 4 | 0.501491 |
4m5o | 2.0 | 2,013 | X48 | A | 306 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | F0TRT1 | Polymerase PA | O=C1N=C(c2ccccc2)CC=C1O | 187.198 | 1.8479 | 49.66 | 1 | 14 | 1 | 2 | 0.728893 |
4m5o | 2.0 | 2,013 | X48 | A | 308 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | F0TRT1 | Polymerase PA | O=C1N=C(c2ccccc2)CC=C1O | 187.198 | 1.8479 | 49.66 | 1 | 14 | 1 | 2 | 0.728893 |
4m5o | 2.0 | 2,013 | X48 | A | 307 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | F0TRT1 | Polymerase PA | O=C1N=C(c2ccccc2)CC=C1O | 187.198 | 1.8479 | 49.66 | 1 | 14 | 1 | 2 | 0.728893 |
4m5r | 1.4 | 2,013 | MSR | A | 304 | ic50 | = | 1,000 | uM | -3 | MOAD | ic50=1000.0uM | F0TRT1 | Polymerase PA | Oc1ccc(-n2ccnc2)cc1 | 160.176 | 1.5779 | 38.05 | 1 | 12 | 1 | 3 | 0.687293 |
4m5r | 1.4 | 2,013 | MSR | A | 306 | ic50 | = | 1,000 | uM | -3 | MOAD | ic50=1000.0uM | F0TRT1 | Polymerase PA | Oc1ccc(-n2ccnc2)cc1 | 160.176 | 1.5779 | 38.05 | 1 | 12 | 1 | 3 | 0.687293 |
4m5u | 2.2 | 2,013 | 20F | A | 305 | ic50 | = | 0.023 | uM | -7.638272 | MOAD | ic50=0.023uM | F0TRT1 | Polymerase PA | O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)c(-c2ccc(F)cc2)cc1O | 349.325 | 2.7337 | 107.55 | 3 | 26 | 3 | 5 | 0.527031 |
4m6p | 1.75 | 2,013 | 20R | A | 601 | ic50 | = | 0.054 | uM | -7.267606 | MOAD | ic50=0.054uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2n[nH]cc2c1 | 392.44 | 2.7207 | 104.81 | 5 | 28 | 2 | 5 | 0.543322 |
4m6p | 1.75 | 2,013 | 20R | B | 601 | ic50 | = | 0.054 | uM | -7.267606 | MOAD | ic50=0.054uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2n[nH]cc2c1 | 392.44 | 2.7207 | 104.81 | 5 | 28 | 2 | 5 | 0.543322 |
4m6q | 2.406 | 2,013 | 20T | A | 601 | ic50 | = | 0.0061 | uM | -8.21467 | MOAD | ic50=0.0061uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2c(cnn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1 | 670.515 | 0.6774 | 216.06 | 9 | 45 | 3 | 13 | 0.209656 |
4m6q | 2.406 | 2,013 | 20T | B | 601 | ic50 | = | 0.0061 | uM | -8.21467 | MOAD | ic50=0.0061uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2c(cnn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1 | 670.515 | 0.6774 | 216.06 | 9 | 45 | 3 | 13 | 0.209656 |
4m7b | 1.95 | 2,014 | 28C | A | 1202 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | Q9H2K2 | Tankyrase-2 | Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1 | 269.308 | 1.79292 | 75.34 | 4 | 20 | 2 | 6 | 0.754962 |
4m7b | 1.95 | 2,014 | 28C | C | 1202 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1 | 269.308 | 1.79292 | 75.34 | 4 | 20 | 2 | 6 | 0.754962 |
4m7v | 2.3 | 2,014 | RAR | A | 200 | ki | = | 4.5 | nM | -8.346787 | MOAD | Ki=4.5nM | Q834R2 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)C=Cc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
4m84 | 1.998 | 2,013 | 21E | A | 601 | ic50 | = | 0.049 | uM | -7.309804 | MOAD | ic50=0.049uM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CC(C)(C)n1nc(-c2ccc3ccccc3n2)c(C(N)=O)c1N | 309.373 | 2.5344 | 99.82 | 2 | 23 | 2 | 5 | 0.759335 |
4m8d | 1.9 | 2,014 | 23J | A | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | B | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | C | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | D | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | E | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | F | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | G | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | H | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | I | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | J | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | K | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8d | 1.9 | 2,014 | 23J | L | 302 | ic50 | ~ | 10 | uM | -5 | MOAD | ic50~10.0uM | A0NLY7,A0NLY7 | Putative uncharacterized protein,Putative uncharacterized protein | O=C([O-])C(=O)c1ccccc1[S-] | 180.184 | -0.475 | 57.2 | 2 | 12 | 0 | 4 | 0.350369 |
4m8e | 2.4 | 2,014 | 29V | A | 500 | kd | = | 13 | nM | -7.886057 | MOAD | Kd=13.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C/C=C(\C)CC(=O)[O-])/C=C1\CC[C@H](C)c2ccccc21 | 309.429 | 4.39 | 40.13 | 5 | 23 | 0 | 2 | 0.756782 |
4m8h | 2.2 | 2,014 | R4M | A | 500 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/CC/C(C)=C/C(=O)[O-])/C=C1\CC[C@@H](C)c2ccccc21 | 309.429 | 4.39 | 40.13 | 5 | 23 | 0 | 2 | 0.756782 |
4m8x | 2.05 | 2,014 | KGQ | B | 101 | ki | = | 0.063 | nM | -10.200659 | MOAD | Ki=0.063nM | Q90JJ9,Q90JJ9 | Protease,Protease | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 728.798 | 4.4041 | 168.39 | 19 | 49 | 2 | 12 | 0.196033 |
4m8x | 2.05 | 2,014 | KGQ | B | 102 | ki | = | 0.063 | nM | -10.200659 | MOAD | Ki=0.063nM | Q90JJ9,Q90JJ9 | Protease,Protease | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 728.798 | 4.4041 | 168.39 | 19 | 49 | 2 | 12 | 0.196033 |
4m8y | 2.22 | 2,014 | KGQ | A | 201 | ki | = | 0.11 | nM | -9.958607 | MOAD | Ki=0.11nM | Q90JJ9,Q90JJ9 | Protease,Protease | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 728.798 | 4.4041 | 168.39 | 19 | 49 | 2 | 12 | 0.196033 |
4m8y | 2.22 | 2,014 | KGQ | A | 202 | ki | = | 0.11 | nM | -9.958607 | MOAD | Ki=0.11nM | Q90JJ9,Q90JJ9 | Protease,Protease | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 728.798 | 4.4041 | 168.39 | 19 | 49 | 2 | 12 | 0.196033 |
4ma8 | 2.2 | 2,014 | Z80 | C | 301 | ec50 | = | 2,000 | nM | -5.69897 | BindingDB | EC50=2000nM | P04925 | Major prion protein | C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 319.881 | 3.4773 | 7.68 | 4 | 21 | 1 | 2 | 0.92247 |
4man | 2.07 | 2,014 | 1Y1 | A | 301 | ki | <= | 0.1 | nM | -10 | BindingDB | Ki=<0.100000nM | P10415 | Apoptosis regulator Bcl-2 | C[NH+](C)CCOc1cccc(-c2ccc(Cl)cc2)c1C[NH+]1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccc4[nH]ccc4c3)c2)CC1 | 924.521 | 5.5744 | 174.01 | 17 | 65 | 5 | 10 | 0.05751 |
4man | 2.07 | 2,014 | 1Y1 | B | 301 | ki | <= | 0.1 | nM | -10 | BindingDB | Ki=<0.100000nM | P10415 | Apoptosis regulator Bcl-2 | C[NH+](C)CCOc1cccc(-c2ccc(Cl)cc2)c1C[NH+]1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccc4[nH]ccc4c3)c2)CC1 | 924.521 | 5.5744 | 174.01 | 17 | 65 | 5 | 10 | 0.05751 |
4mbi | 2.3 | 2,013 | 26K | A | 401 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7.0nM | P11309 | Serine/threonine-protein kinase pim-1 | C[NH+](C)CCNc1ccn2ncc(-c3cn[nH]c3)c2n1 | 272.336 | -0.3242 | 75.34 | 5 | 20 | 3 | 5 | 0.594683 |
4mbl | 2.6 | 2,013 | 26L | A | 401 | ic50 | = | 2.9 | nM | -8.537602 | BindingDB | IC50=2.9nM | P11309 | Serine/threonine-protein kinase pim-1 | [NH3+][C@@H]1CCCC[C@H]1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 | 358.469 | 3.5145 | 69.86 | 3 | 27 | 2 | 4 | 0.588665 |
4mcb | 1.94 | 2,013 | 21W | A | 303 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P43912,P43912 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | O=C(NCc1ccc(C[NH2+]Cc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12 | 395.468 | 0.9013 | 120.14 | 7 | 28 | 4 | 5 | 0.371538 |
4mcb | 1.94 | 2,013 | 21W | B | 303 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P43912,P43912 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | O=C(NCc1ccc(C[NH2+]Cc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12 | 395.468 | 0.9013 | 120.14 | 7 | 28 | 4 | 5 | 0.371538 |
4mcc | 1.95 | 2,013 | 21X | A | 301 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | P43912,P43912 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | [NH3+]Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1 | 315.378 | 0.6565 | 102.49 | 4 | 22 | 3 | 4 | 0.658628 |
4mcc | 1.95 | 2,013 | 21X | B | 301 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | P43912,P43912 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | [NH3+]Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1 | 315.378 | 0.6565 | 102.49 | 4 | 22 | 3 | 4 | 0.658628 |
4mcd | 1.55 | 2,013 | 22L | A | 301 | ic50 | = | 4.7 | uM | -5.327902 | MOAD | ic50=4.7uM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | O=c1[nH]cnc2scc(-c3ccccc3)c12 | 228.276 | 2.6516 | 45.75 | 1 | 16 | 1 | 3 | 0.695585 |
4md6 | 2.0 | 2,014 | 24E | A | 902 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccs3)c12 | 373.433 | 5.2992 | 66.23 | 3 | 27 | 2 | 4 | 0.450953 |
4mdd | 2.4 | 2,014 | 29M | A | 801 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM,IC50=2.8nM | P04150,O75376,P04150 | Glucocorticoid receptor,Nuclear receptor corepressor 1,Glucocorticoid receptor | COc1cc(F)ccc1-c1c(C[N@@H+](C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12 | 510.655 | 4.6924 | 75.63 | 9 | 36 | 3 | 3 | 0.305787 |
4mdd | 2.4 | 2,014 | 29M | B | 801 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM,IC50=2.8nM | P04150,P04150,O75376 | Glucocorticoid receptor,Glucocorticoid receptor,Nuclear receptor corepressor 1 | COc1cc(F)ccc1-c1c(C[N@@H+](C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12 | 510.655 | 4.6924 | 75.63 | 9 | 36 | 3 | 3 | 0.305787 |
4mdq | 2.119 | 2,013 | 28W | A | 201 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)C[C@H]([NH2+][C@@H](C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO | 502.979 | 1.7813 | 160.16 | 10 | 35 | 7 | 5 | 0.165798 |
4mdq | 2.119 | 2,013 | 28W | A | 202 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)C[C@H]([NH2+][C@H](C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO | 502.979 | 1.7813 | 160.16 | 10 | 35 | 7 | 5 | 0.165798 |
4mds | 1.598 | 2,013 | 23H | A | 401 | ic50 | = | 6.2 | uM | -5.207608 | MOAD | ic50=6.2uM | P0C6U8 | 3C-like proteinase | CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1 | 515.618 | 3.8075 | 114.15 | 9 | 38 | 2 | 7 | 0.351912 |
4meo | 1.72 | 2,013 | 25V | A | 202 | ic50 | = | 42,000 | nM | -4.376751 | BindingDB | IC50=42000nM | O60885 | Bromodomain-containing protein 4 | CC(=O)Nc1cccc(-c2cc(C)[n+]([O-])c3ccccc23)c1 | 292.338 | 3.40702 | 56.04 | 2 | 22 | 1 | 2 | 0.581054 |
4mep | 1.85 | 2,013 | 24Y | A | 201 | ic50 | = | 4.7 | uM | -5.327902 | MOAD | ic50=4.7uM | O60885 | Bromodomain-containing protein 4 | Cc1cccnc1-n1nc(-c2ccccc2)nc1-c1c[nH]c(=O)c(Cl)c1 | 363.808 | 3.64642 | 76.46 | 3 | 26 | 1 | 5 | 0.602454 |
4mf0 | 2.67 | 2,013 | 29Z | A | 701 | ki | = | 8.4 | nM | -8.075721 | BindingDB | Ki=8.4nM,IC50=10000nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1 | 429.569 | 3.745 | 59.32 | 6 | 31 | 2 | 4 | 0.490866 |
4mf0 | 2.67 | 2,013 | 29Z | B | 701 | ki | = | 8.4 | nM | -8.075721 | BindingDB | Ki=8.4nM,IC50=10000nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1 | 429.569 | 3.745 | 59.32 | 6 | 31 | 2 | 4 | 0.490866 |
4mf1 | 2.113 | 2,013 | 29Y | A | 701 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | Q08881 | Tyrosine-protein kinase ITK/TSK | C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1 | 418.546 | 3.0731 | 75.11 | 6 | 30 | 3 | 4 | 0.450492 |
4mf1 | 2.113 | 2,013 | 29Y | B | 701 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | Q08881 | Tyrosine-protein kinase ITK/TSK | C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1 | 418.546 | 3.0731 | 75.11 | 6 | 30 | 3 | 4 | 0.450492 |
4mg7 | 2.15 | 2,014 | 27H | A | 601 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P03372 | Estrogen receptor | CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 | 358.478 | 4.4611 | 66.76 | 3 | 26 | 2 | 4 | 0.618242 |
4mg7 | 2.15 | 2,014 | 27H | B | 601 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P03372 | Estrogen receptor | CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 | 358.478 | 4.4611 | 66.76 | 3 | 26 | 2 | 4 | 0.618242 |
4mg9 | 2.0 | 2,014 | 27K | A | 601 | ic50 | = | 1,420 | nM | -5.847712 | BindingDB | IC50=1420nM | P03372 | Estrogen receptor | CCCCOC(=O)c1ccc(O)cc1 | 194.23 | 2.3491 | 46.53 | 4 | 14 | 1 | 3 | 0.590786 |
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