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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6hmp | 2.039 | 2,019 | GEW | A | 301 | ic50 | = | 218 | nM | -6.661544 | MOAD | ic50=218.0nM | P48730 | Casein kinase I isoform delta | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(/N=N/c4ccc(F)cc4)n3C)ccn2)c1 | 582.611 | 7.4312 | 102.99 | 10 | 43 | 1 | 8 | 0.172566 |
6hmp | 2.039 | 2,019 | GEW | B | 301 | ic50 | = | 218 | nM | -6.661544 | MOAD | ic50=218.0nM | P48730 | Casein kinase I isoform delta | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(N=Nc4ccc(F)cc4)n3C)ccn2)c1 | 582.611 | 7.4312 | 102.99 | 10 | 43 | 1 | 8 | 0.172566 |
6hmr | 1.782 | 2,019 | GE5 | A | 301 | ic50 | = | 2.36 | nM | -8.627088 | MOAD | ic50=2.36nM | P48730 | Casein kinase I isoform delta | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(/N=N/c4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1 | 567.646 | 8.0151 | 98.06 | 10 | 41 | 1 | 8 | 0.172395 |
6hmr | 1.782 | 2,019 | GE5 | B | 301 | ic50 | = | 2.36 | nM | -8.627088 | MOAD | ic50=2.36nM | P48730 | Casein kinase I isoform delta | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(/N=N/c4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1 | 567.646 | 8.0151 | 98.06 | 10 | 41 | 1 | 8 | 0.172395 |
6hnc | 1.5 | 2,019 | 1CY | A | 302 | ic50 | = | 31.6 | uM | -4.500313 | MOAD | ic50=31.6uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1 | 253.737 | -2.3133 | 83.22 | 1 | 17 | 4 | 3 | 0.453853 |
6hnc | 1.5 | 2,019 | 1CY | B | 302 | ic50 | = | 31.6 | uM | -4.500313 | MOAD | ic50=31.6uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1 | 253.737 | -2.3133 | 83.22 | 1 | 17 | 4 | 3 | 0.453853 |
6hnc | 1.5 | 2,019 | 1CY | D | 302 | ic50 | = | 31.6 | uM | -4.500313 | MOAD | ic50=31.6uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1 | 253.737 | -2.3133 | 83.22 | 1 | 17 | 4 | 3 | 0.453853 |
6hni | 1.35 | 2,019 | TYR | A | 401 | kd | = | 94 | uM | -4.026872 | MOAD | Kd=94.0uM | Q18A65 | ABC-type transport system, sugar-family extracellular solute-binding protein | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
6hnr | 1.58 | 2,019 | GFE | A | 302 | ic50 | = | 0.692 | uM | -6.159894 | MOAD | ic50=0.692uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)c(Cl)c1 | 288.182 | -1.6599 | 83.22 | 1 | 18 | 4 | 3 | 0.499052 |
6hnr | 1.58 | 2,019 | GFE | B | 303 | ic50 | = | 0.692 | uM | -6.159894 | MOAD | ic50=0.692uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)c(Cl)c1 | 288.182 | -1.6599 | 83.22 | 1 | 18 | 4 | 3 | 0.499052 |
6hnr | 1.58 | 2,019 | GFE | C | 304 | ic50 | = | 0.692 | uM | -6.159894 | MOAD | ic50=0.692uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)c(Cl)c1 | 288.182 | -1.6599 | 83.22 | 1 | 18 | 4 | 3 | 0.499052 |
6hnr | 1.58 | 2,019 | GFE | D | 302 | ic50 | = | 0.692 | uM | -6.159894 | MOAD | ic50=0.692uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)c(Cl)c1 | 288.182 | -1.6599 | 83.22 | 1 | 18 | 4 | 3 | 0.499052 |
6hnw | 2.0 | 2,019 | CUE | A | 401 | ic50 | = | 200 | nM | -6.69897 | MOAD | ic50=200.0nM | P68400 | Casein kinase II subunit alpha | O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 | 268.224 | 3.1036 | 83.81 | 0 | 20 | 2 | 5 | 0.478597 |
6hnz | 1.7 | 2,018 | GH5 | A | 301 | ic50 | = | 9,100 | nM | -5.040959 | BindingDB | IC50=9100nM,EC50=500nM | P9WMC1 | HTH-type transcriptional regulator EthR | O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1 | 353.344 | 3.7851 | 59.23 | 4 | 25 | 0 | 4 | 0.839179 |
6ho0 | 1.9 | 2,018 | GFK | A | 301 | ic50 | = | 1,000 | nM | -6 | BindingDB | EC50=200nM,IC50=1000nM | P9WMC1 | HTH-type transcriptional regulator EthR | COc1ccc2nc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)sc2c1 | 440.447 | 4.4034 | 81.35 | 5 | 30 | 0 | 7 | 0.584914 |
6hoy | 1.7 | 2,018 | TSN | A | 409 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
6hoy | 1.7 | 2,018 | TSN | B | 709 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
6hp0 | 1.88 | 2,019 | GJT | A | 503 | ki | = | 470 | nM | -6.327902 | MOAD | Ki=470.0nM | C6KP13,C6KP13 | Neuraminidase,Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](n2cc(CO)nn2)[C@H]1NC(C)=O | 365.41 | -0.53 | 129.4 | 8 | 26 | 2 | 8 | 0.633275 |
6hp0 | 1.88 | 2,019 | GJT | B | 503 | ki | = | 470 | nM | -6.327902 | MOAD | Ki=470.0nM | C6KP13,C6KP13 | Neuraminidase,Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](n2cc(CO)nn2)[C@H]1NC(C)=O | 365.41 | -0.53 | 129.4 | 8 | 26 | 2 | 8 | 0.633275 |
6hp0 | 1.88 | 2,019 | GJT | C | 503 | ki | = | 470 | nM | -6.327902 | MOAD | Ki=470.0nM | C6KP13,C6KP13 | Neuraminidase,Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](n2cc(CO)nn2)[C@H]1NC(C)=O | 365.41 | -0.53 | 129.4 | 8 | 26 | 2 | 8 | 0.633275 |
6hp0 | 1.88 | 2,019 | GJT | D | 503 | ki | = | 470 | nM | -6.327902 | MOAD | Ki=470.0nM | C6KP13 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](n2cc(CO)nn2)[C@H]1NC(C)=O | 365.41 | -0.53 | 129.4 | 8 | 26 | 2 | 8 | 0.633275 |
6hp9 | 1.96 | 2,019 | GKB | A | 1001 | ic50 | = | 5.6 | nM | -8.251812 | MOAD | ic50=5.6nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1 | 478.478 | 4.82112 | 84.73 | 5 | 35 | 2 | 6 | 0.429701 |
6hp9 | 1.96 | 2,019 | GKB | B | 1001 | ic50 | = | 5.6 | nM | -8.251812 | MOAD | ic50=5.6nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1 | 478.478 | 4.82112 | 84.73 | 5 | 35 | 2 | 6 | 0.429701 |
6hpw | 1.9 | 2,018 | GKT | A | 209 | kd | ~ | 807 | nM | -6.093126 | MOAD | Kd~807.0nM | Q03111 | Protein ENL | Cc1ccc(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)cc1I | 475.354 | 3.29702 | 62.22 | 4 | 27 | 3 | 2 | 0.507644 |
6hqk | 1.57 | 2,019 | JZ3 | A | 502 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | P0DPQ7 | Cytochrome P450 | COc1ccccc1O | 124.139 | 1.4008 | 29.46 | 1 | 9 | 1 | 2 | 0.612773 |
6hqq | 1.66 | 2,019 | 3DM | A | 502 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | P0DPQ7 | Cytochrome P450 | COc1cccc(OC)c1O | 154.165 | 1.4094 | 38.69 | 2 | 11 | 1 | 3 | 0.699497 |
6hqy | 2.501 | 2,018 | GKW | A | 504 | kd | = | 367 | nM | -6.435334 | MOAD | Kd=367.0nM | A5H660 | Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hqy | 2.501 | 2,018 | GKW | B | 504 | kd | = | 367 | nM | -6.435334 | MOAD | Kd=367.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hqy | 2.501 | 2,018 | GKW | C | 504 | kd | = | 367 | nM | -6.435334 | MOAD | Kd=367.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hqy | 2.501 | 2,018 | GKW | D | 504 | kd | = | 367 | nM | -6.435334 | MOAD | Kd=367.0nM | A5H660 | Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hr3 | 1.02 | 2,019 | 4JE | A | 305 | kd | = | 57,800 | nM | -4.238072 | BindingDB | Ki=0.03nM,Kd=57800nM | P00918 | Carbonic anhydrase 2 | CCCc1ccc(S(N)(=O)=O)cc1 | 199.275 | 1.2865 | 60.16 | 3 | 13 | 1 | 2 | 0.796905 |
6hrp | 1.12 | 2,019 | GMQ | A | 701 | ic50 | = | 23 | nM | -7.638272 | BindingDB | IC50=23nM | Q06187 | Tyrosine-protein kinase BTK | Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O | 639.688 | 3.6863 | 144.47 | 6 | 47 | 2 | 11 | 0.284311 |
6hrq | 1.845 | 2,018 | GM5 | A | 504 | kd | = | 81.7 | nM | -7.087778 | MOAD | Kd=81.7nM | A5H660 | Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hrq | 1.845 | 2,018 | GM5 | B | 504 | kd | = | 81.7 | nM | -7.087778 | MOAD | Kd=81.7nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hrq | 1.845 | 2,018 | GM5 | C | 504 | kd | = | 81.7 | nM | -7.087778 | MOAD | Kd=81.7nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hrq | 1.845 | 2,018 | GM5 | D | 504 | kd | = | 81.7 | nM | -7.087778 | MOAD | Kd=81.7nM | A5H660 | Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hrt | 1.36 | 2,019 | GMW | A | 701 | ic50 | <= | 1 | nM | -9 | BindingDB | IC50=<1.000000nM | Q06187 | Tyrosine-protein kinase BTK | Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O)C2 | 664.738 | 4.2585 | 131.58 | 4 | 49 | 2 | 10 | 0.291644 |
6hrw | 2.45 | 2,019 | GNK | A | 301 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | O53623 | Probable transcriptional regulatory protein | O=C1C[C@H]2CC[C@@H](C1)[N@H+]2CCc1ccc(Cl)cc1 | 264.776 | 1.6613 | 21.51 | 3 | 18 | 1 | 1 | 0.881156 |
6hrx | 1.87 | 2,019 | GO8 | A | 301 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O53623,O53623 | Probable transcriptional regulatory protein,Probable transcriptional regulatory protein | CC(C)Sc1nc2ncnc(N)c2[nH]1 | 209.278 | 1.4356 | 80.48 | 2 | 14 | 2 | 5 | 0.7313 |
6hrx | 1.87 | 2,019 | GO8 | B | 301 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O53623,O53623 | Probable transcriptional regulatory protein,Probable transcriptional regulatory protein | CC(C)Sc1nc2ncnc(N)c2[nH]1 | 209.278 | 1.4356 | 80.48 | 2 | 14 | 2 | 5 | 0.7313 |
6hs0 | 1.45 | 2,019 | GNW | A | 301 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O53623,O53623 | Probable transcriptional regulatory protein,Probable transcriptional regulatory protein | Clc1cccc(CN2CC[NH2+]CC2)c1 | 211.716 | 0.719 | 19.85 | 2 | 14 | 1 | 1 | 0.764511 |
6hs0 | 1.45 | 2,019 | GNW | B | 301 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O53623,O53623 | Probable transcriptional regulatory protein,Probable transcriptional regulatory protein | Clc1cccc(CN2CC[NH2+]CC2)c1 | 211.716 | 0.719 | 19.85 | 2 | 14 | 1 | 1 | 0.764511 |
6hs1 | 1.69 | 2,019 | GO5 | B | 301 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O53623 | Probable transcriptional regulatory protein | O=C1C[C@H]2CCC[C@@H](C1)[N@H+]2CCc1ccc(Cl)cc1 | 278.803 | 2.0514 | 21.51 | 3 | 19 | 1 | 1 | 0.897932 |
6hs2 | 1.87 | 2,019 | GNZ | B | 301 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O53623 | Probable transcriptional regulatory protein | O=C1C[C@H]2CC[C@@H](C1)[N@H+]2CCc1ccc(C(F)(F)F)cc1 | 298.328 | 2.0267 | 21.51 | 3 | 21 | 1 | 1 | 0.905745 |
6hsf | 1.899 | 2,018 | GKW | A | 504 | kd | = | 367 | nM | -6.435334 | BindingDB | IC50=436nM,Kd=367nM | A5H660 | Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hsf | 1.899 | 2,018 | GKW | B | 504 | kd | = | 367 | nM | -6.435334 | BindingDB | IC50=436nM,Kd=367nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hsf | 1.899 | 2,018 | GKW | C | 504 | kd | = | 367 | nM | -6.435334 | BindingDB | IC50=436nM,Kd=367nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hsf | 1.899 | 2,018 | GKW | D | 504 | kd | = | 367 | nM | -6.435334 | BindingDB | IC50=436nM,Kd=367nM | A5H660 | Histone deacetylase | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | 296.326 | 2.8172 | 63.49 | 4 | 22 | 2 | 4 | 0.574595 |
6hsg | 1.846 | 2,018 | GM5 | A | 504 | kd | = | 82 | nM | -7.086186 | BindingDB | IC50=95nM,Kd=82nM | A5H660 | Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hsg | 1.846 | 2,018 | GM5 | B | 504 | kd | = | 82 | nM | -7.086186 | BindingDB | IC50=95nM,Kd=82nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hsg | 1.846 | 2,018 | GM5 | C | 504 | kd | = | 82 | nM | -7.086186 | BindingDB | IC50=95nM,Kd=82nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hsg | 1.846 | 2,018 | GM5 | D | 504 | kd | = | 82 | nM | -7.086186 | BindingDB | IC50=95nM,Kd=82nM | A5H660 | Histone deacetylase | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 326.381 | 2.8139 | 80.04 | 5 | 23 | 2 | 6 | 0.42803 |
6hsh | 1.545 | 2,018 | GOK | A | 504 | kd | = | 28.4 | nM | -7.546682 | MOAD | Kd=28.4nM | A5H660 | Histone deacetylase | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsh | 1.545 | 2,018 | GOK | B | 505 | kd | = | 28.4 | nM | -7.546682 | MOAD | Kd=28.4nM | A5H660 | Histone deacetylase | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsh | 1.545 | 2,018 | GOK | B | 504 | kd | = | 28.4 | nM | -7.546682 | MOAD | Kd=28.4nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsh | 1.545 | 2,018 | GOK | C | 505 | kd | = | 28.4 | nM | -7.546682 | MOAD | Kd=28.4nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsh | 1.545 | 2,018 | GOK | C | 506 | kd | = | 28.4 | nM | -7.546682 | MOAD | Kd=28.4nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsh | 1.545 | 2,018 | GOK | D | 504 | kd | = | 28.4 | nM | -7.546682 | MOAD | Kd=28.4nM | A5H660 | Histone deacetylase | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsk | 2.096 | 2,018 | GOK | A | 404 | kd | = | 23 | nM | -7.638272 | BindingDB | IC50=64nM,Ki=24nM,Kd=23nM | Q9BY41 | Histone deacetylase 8 | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsk | 2.096 | 2,018 | GOK | B | 404 | kd | = | 23 | nM | -7.638272 | BindingDB | IC50=64nM,Ki=24nM,Kd=23nM | Q9BY41 | Histone deacetylase 8 | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 395.487 | 1.0673 | 99.89 | 6 | 29 | 3 | 6 | 0.428228 |
6hsz | 2.374 | 2,018 | GOW | A | 504 | ic50 | = | 116 | nM | -6.935542 | MOAD | ic50=116.0nM | A5H660 | Histone deacetylase | Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 270.288 | 2.36632 | 78.43 | 3 | 20 | 3 | 3 | 0.591506 |
6hsz | 2.374 | 2,018 | GOW | B | 504 | ic50 | = | 116 | nM | -6.935542 | MOAD | ic50=116.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 270.288 | 2.36632 | 78.43 | 3 | 20 | 3 | 3 | 0.591506 |
6hsz | 2.374 | 2,018 | GOW | C | 504 | ic50 | = | 116 | nM | -6.935542 | MOAD | ic50=116.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 270.288 | 2.36632 | 78.43 | 3 | 20 | 3 | 3 | 0.591506 |
6hsz | 2.374 | 2,018 | GOW | D | 504 | ic50 | = | 116 | nM | -6.935542 | MOAD | ic50=116.0nM | A5H660 | Histone deacetylase | Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 270.288 | 2.36632 | 78.43 | 3 | 20 | 3 | 3 | 0.591506 |
6ht0 | 1.8 | 2,018 | GQ8 | A | 210 | kd | = | 0.0058 | uM | -8.236572 | MOAD | Kd=0.0058uM | Q03111 | Protein ENL | C[C@H]1CCC[N@@H+]1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C4CC4)c3)cc2[nH]1 | 415.521 | 3.067 | 80.04 | 5 | 31 | 3 | 4 | 0.468681 |
6ht1 | 2.1 | 2,018 | GQ5 | A | 210 | kd | = | 0.077 | uM | -7.113509 | MOAD | Kd=0.077uM | Q03111 | Protein ENL | C[C@H]1CCC[N@@H+]1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1 | 389.483 | 2.2691 | 80.04 | 4 | 29 | 3 | 4 | 0.500927 |
6ht8 | 2.497 | 2,018 | GQE | A | 504 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 286.287 | 2.0665 | 87.66 | 4 | 21 | 3 | 4 | 0.592795 |
6ht8 | 2.497 | 2,018 | GQE | B | 504 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 286.287 | 2.0665 | 87.66 | 4 | 21 | 3 | 4 | 0.592795 |
6ht8 | 2.497 | 2,018 | GQE | C | 504 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 286.287 | 2.0665 | 87.66 | 4 | 21 | 3 | 4 | 0.592795 |
6ht8 | 2.497 | 2,018 | GQE | D | 504 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 286.287 | 2.0665 | 87.66 | 4 | 21 | 3 | 4 | 0.592795 |
6htg | 1.939 | 2,018 | T61 | A | 504 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | A5H660 | Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 | 290.706 | 2.7113 | 78.43 | 3 | 20 | 3 | 3 | 0.600574 |
6htg | 1.939 | 2,018 | T61 | B | 603 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 | 290.706 | 2.7113 | 78.43 | 3 | 20 | 3 | 3 | 0.600574 |
6htg | 1.939 | 2,018 | T61 | C | 504 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 | 290.706 | 2.7113 | 78.43 | 3 | 20 | 3 | 3 | 0.600574 |
6htg | 1.939 | 2,018 | T61 | D | 504 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | A5H660 | Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 | 290.706 | 2.7113 | 78.43 | 3 | 20 | 3 | 3 | 0.600574 |
6hth | 1.95 | 2,018 | GQN | A | 504 | ic50 | = | 75 | nM | -7.124939 | MOAD | ic50=75.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 | 362.385 | 3.7335 | 87.66 | 5 | 27 | 3 | 4 | 0.476621 |
6hth | 1.95 | 2,018 | GQN | B | 504 | ic50 | = | 75 | nM | -7.124939 | MOAD | ic50=75.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 | 362.385 | 3.7335 | 87.66 | 5 | 27 | 3 | 4 | 0.476621 |
6hth | 1.95 | 2,018 | GQN | C | 504 | ic50 | = | 75 | nM | -7.124939 | MOAD | ic50=75.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 | 362.385 | 3.7335 | 87.66 | 5 | 27 | 3 | 4 | 0.476621 |
6hth | 1.95 | 2,018 | GQN | D | 504 | ic50 | = | 75 | nM | -7.124939 | MOAD | ic50=75.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 | 362.385 | 3.7335 | 87.66 | 5 | 27 | 3 | 4 | 0.476621 |
6hti | 1.693 | 2,018 | GQW | A | 505 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | A5H660 | Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1 | 346.795 | 3.926 | 78.43 | 3 | 23 | 3 | 4 | 0.496433 |
6hti | 1.693 | 2,018 | GQW | B | 501 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1 | 346.795 | 3.926 | 78.43 | 3 | 23 | 3 | 4 | 0.496433 |
6hti | 1.693 | 2,018 | GQW | C | 501 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1 | 346.795 | 3.926 | 78.43 | 3 | 23 | 3 | 4 | 0.496433 |
6hti | 1.693 | 2,018 | GQW | D | 501 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | A5H660 | Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1 | 346.795 | 3.926 | 78.43 | 3 | 23 | 3 | 4 | 0.496433 |
6htn | 1.55 | 2,019 | MFU | A | 203 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6,A0A2T6C3M6 | Fucose-binding lectin,Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | A | 201 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | A | 202 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | B | 203 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6,A0A2T6C3M6 | Fucose-binding lectin,Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | B | 202 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | B | 201 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | C | 202 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | C | 203 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6,A0A2T6C3M6 | Fucose-binding lectin,Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | C | 201 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6,A0A2T6C3M6 | Fucose-binding lectin,Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | D | 203 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6,A0A2T6C3M6 | Fucose-binding lectin,Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | D | 201 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | D | 202 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | E | 202 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | E | 203 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | E | 201 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6,A0A2T6C3M6,A0A2T6C3M6 | Fucose-binding lectin,Fucose-binding lectin,Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | F | 201 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | F | 202 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
6htn | 1.55 | 2,019 | MFU | F | 203 | kd | = | 0.86 | uM | -6.065502 | MOAD | Kd=0.86uM | A0A2T6C3M6 | Fucose-binding lectin | 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 |
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