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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6rri | 1.097 | 2,020 | KFH | A | 305 | kd | = | 42 | nM | -7.376751 | BindingDB | Kd=42nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)cc(F)c1F | 229.154 | 0.8904 | 60.16 | 1 | 14 | 1 | 2 | 0.573872 |
6rri | 1.097 | 2,020 | KFH | A | 304 | kd | = | 42 | nM | -7.376751 | BindingDB | Kd=42nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)cc(F)c1F | 229.154 | 0.8904 | 60.16 | 1 | 14 | 1 | 2 | 0.573872 |
6rrp | 2.4 | 2,020 | URS | A | 601 | ic50 | = | 174.4 | uM | -3.758454 | MOAD | ic50=174.4uM | Q9I188,Q9I188 | PvdP,PvdP | NC(=S)Nc1ccccc1 | 152.222 | 1.3421 | 38.05 | 1 | 10 | 2 | 1 | 0.596319 |
6rrp | 2.4 | 2,020 | URS | B | 601 | ic50 | = | 174.4 | uM | -3.758454 | MOAD | ic50=174.4uM | Q9I188,Q9I188 | PvdP,PvdP | NC(=S)Nc1ccccc1 | 152.222 | 1.3421 | 38.05 | 1 | 10 | 2 | 1 | 0.596319 |
6rt2 | 1.3 | 2,020 | CV5 | A | 101 | kd | = | 646 | uM | -3.189767 | MOAD | Kd=646.0uM | Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)N[C@@H](CC(=O)[O-])c4ccccc4)nn3CCO)C2)c2ccccc12 | 528.609 | 0.7895 | 120.95 | 10 | 39 | 3 | 7 | 0.27998 |
6rt2 | 1.3 | 2,020 | CV5 | B | 101 | kd | = | 646 | uM | -3.189767 | MOAD | Kd=646.0uM | Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)N[C@@H](CC(=O)[O-])c4ccccc4)nn3CCO)C2)c2ccccc12 | 528.609 | 0.7895 | 120.95 | 10 | 39 | 3 | 7 | 0.27998 |
6rt2 | 1.3 | 2,020 | CV5 | C | 101 | kd | = | 646 | uM | -3.189767 | MOAD | Kd=646.0uM | Q8IEW2,Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)N[C@@H](CC(=O)[O-])c4ccccc4)nn3CCO)C2)c2ccccc12 | 528.609 | 0.7895 | 120.95 | 10 | 39 | 3 | 7 | 0.27998 |
6rt2 | 1.3 | 2,020 | CV5 | D | 101 | kd | = | 646 | uM | -3.189767 | MOAD | Kd=646.0uM | Q8IEW2,Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)N[C@@H](CC(=O)[O-])c4ccccc4)nn3CCO)C2)c2ccccc12 | 528.609 | 0.7895 | 120.95 | 10 | 39 | 3 | 7 | 0.27998 |
6rtj | 2.0 | 2,020 | FXH | A | 603 | ic50 | = | 11.2 | uM | -4.950782 | MOAD | ic50=11.2uM | A0A3Q0KFL1 | Thioredoxin glutathione reductase | C[NH+](C)Cc1c(O)ccc2ccccc12 | 202.277 | 1.1899 | 24.67 | 2 | 15 | 2 | 1 | 0.750962 |
6rul | 2.2 | 2,020 | TOP | A | 301 | ki | = | 3 | nM | -8.522879 | BindingDB | IC50=10nM,Ki=3.0nM | P0ABQ4 | GFP-LAMA-F98 a GFP enhancer nanobody with cpDHFR insertion,Dihydrofolate reductase,GFP-LAMA-F98 a GFP enhancer nanobody with cpDHFR insertion,Dihydrofolate reductase,Dihydrofolate reductase,GFP-LAMA-F98 a GFP enhancer nanobody with cpDHFR insertion,Dihydrofolate reductase,GFP-LAMA-F98 a GFP enhancer nanobody with cpDHF... | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
6rum | 1.6 | 2,020 | TOP | A | 301 | ki | = | 3 | nM | -8.522879 | BindingDB | IC50=10nM,Ki=3.0nM | P0ABQ4 | GFP-LAMA-G97 a GFP enhancer nanobody with cpDHFR insertion | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
6rv3 | 2.9 | 2,019 | KKQ | A | 300 | ic50 | = | 172 | nM | -6.764472 | BindingDB | IC50=172nM | O14649,O14649 | Potassium channel subfamily K member 3,Potassium channel subfamily K member 3 | O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1 | 494.388 | 3.4438 | 42.05 | 4 | 32 | 1 | 3 | 0.472642 |
6rv3 | 2.9 | 2,019 | KKQ | C | 306 | ic50 | = | 172 | nM | -6.764472 | BindingDB | IC50=172nM | O14649,O14649 | Potassium channel subfamily K member 3,Potassium channel subfamily K member 3 | O=C(c1ccccc1F)N1CC[NH+](Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1 | 494.388 | 3.4438 | 42.05 | 4 | 32 | 1 | 3 | 0.472642 |
6rv4 | 3.1 | 2,019 | KKZ | A | 307 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42.0nM | O14649,O14649 | Potassium channel subfamily K member 3,Potassium channel subfamily K member 3 | O=C(c1cccc(OC(F)(F)F)n1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccccn23)CC1 | 516.931 | 3.4892 | 64.17 | 5 | 36 | 1 | 5 | 0.441 |
6rv4 | 3.1 | 2,019 | KKZ | D | 302 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42.0nM | O14649,O14649 | Potassium channel subfamily K member 3,Potassium channel subfamily K member 3 | O=C(c1cccc(OC(F)(F)F)n1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccccn23)CC1 | 516.931 | 3.4892 | 64.17 | 5 | 36 | 1 | 5 | 0.441 |
6rvn | 1.242 | 2,020 | GDP | A | 401 | kd | = | 18.2 | nM | -7.739929 | MOAD | Kd=18.2nM | P0A031 | Cell division protein FtsZ | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
6rwj | 1.4 | 2,020 | KLK | A | 201 | kd | = | 6.41 | uM | -5.193142 | MOAD | Kd=6.41uM | O60885 | Bromodomain-containing protein 4 | CNC(=O)c1[nH]c(C)c2c1CCCCC2=O | 220.272 | 1.59182 | 61.96 | 1 | 16 | 2 | 2 | 0.705906 |
6ryp | 2.3 | 2,020 | KNH | A | 201 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | Q6GHN9 | Lipoprotein signal peptidase | CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(/COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O | 623.872 | 5.1984 | 142.39 | 5 | 44 | 4 | 8 | 0.30638 |
6rza | NMR | 2,019 | TA1 | B | 502 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6rza | NMR | 2,019 | TA1 | D | 502 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554,P02554 | Tubulin beta chain,Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6rzb | NMR | 2,019 | TA1 | B | 502 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6rzx | 1.0 | 2,020 | KPQ | A | 302 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 299.114 | 1.7006 | 60.16 | 3 | 17 | 1 | 2 | 0.806347 |
6s03 | 1.38 | 2,020 | KPW | A | 302 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P00918 | Carbonic anhydrase 2 | Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)CC(C)(C)C3)n1 | 474.59 | 4.28882 | 115.79 | 5 | 34 | 2 | 7 | 0.445788 |
6s0l | 2.65 | 2,020 | ZMA | A | 1201 | kd | = | 0.22 | nM | -9.657577 | BindingDB | Ki=1.9nM,Kd=0.22nM,IC50=42nM | P29274 | A2a adenosine receptor | Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 | 337.343 | 1.7217 | 127.39 | 5 | 25 | 3 | 9 | 0.502136 |
6s1x | 1.76 | 2,020 | KRZ | A | 820 | ic50 | = | 107 | nM | -6.970616 | MOAD | ic50=107.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 589.319 | -4.0163 | 219.72 | 14 | 34 | 4 | 9 | 0.155149 |
6s1z | 2.5 | 2,019 | KS8 | A | 704 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | A0NFU8 | Angiotensin-converting enzyme | O=C([O-])[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P@@](=O)([O-])CCCCc1ccccc1 | 433.485 | 2.195 | 100.57 | 9 | 30 | 0 | 5 | 0.438988 |
6s26 | 2.05 | 2,019 | KT2 | B | 401 | ec50 | = | 10 | nM | -8 | BindingDB | EC50=10.0nM | Q86WV6,Q86WV6 | Stimulator of interferon protein,Stimulator of interferon protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4CO[P@](=O)([O-])O[C@@H]2[C@@H]3O)c(=O)[nH]1 | 671.413 | -3.0005 | 322.42 | 2 | 45 | 5 | 21 | 0.132525 |
6s27 | 2.802 | 2,019 | KT8 | A | 401 | ec50 | = | 10 | nM | -8 | BindingDB | EC50=10.0nM | Q86WV6 | Stimulator of interferon protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@](=O)([O-])O[C@@H]2[C@@H]3O)c(=O)[nH]1 | 674.392 | -2.6283 | 315.08 | 2 | 45 | 4 | 21 | 0.157998 |
6s33 | 1.56 | 2,020 | DHB | B | 602 | kd | = | 6.4 | uM | -5.19382 | MOAD | Kd=6.4uM | Q88JK6,Q88JK6 | Aromatic acid chemoreceptor,Aromatic acid chemoreceptor | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
6s33 | 1.56 | 2,020 | DHB | B | 601 | kd | = | 6.4 | uM | -5.19382 | MOAD | Kd=6.4uM | Q88JK6,Q88JK6 | Aromatic acid chemoreceptor,Aromatic acid chemoreceptor | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
6s37 | 2.3 | 2,020 | SAL | A | 601 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | Q88JK6,Q88JK6 | Aromatic acid chemoreceptor,Aromatic acid chemoreceptor | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
6s38 | 2.15 | 2,020 | QIC | A | 601 | kd | = | 3.7 | uM | -5.431798 | MOAD | Kd=3.7uM | Q88JK6,Q88JK6 | Aromatic acid chemoreceptor,Aromatic acid chemoreceptor | O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1 | 191.159 | -3.6561 | 121.05 | 1 | 13 | 4 | 6 | 0.3388 |
6s38 | 2.15 | 2,020 | QIC | B | 601 | kd | = | 3.7 | uM | -5.431798 | MOAD | Kd=3.7uM | Q88JK6,Q88JK6 | Aromatic acid chemoreceptor,Aromatic acid chemoreceptor | O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1 | 191.159 | -3.6561 | 121.05 | 1 | 13 | 4 | 6 | 0.3388 |
6s3b | 1.95 | 2,020 | BEZ | A | 601 | kd | = | 90.8 | uM | -4.041914 | MOAD | Kd=90.8uM | Q88JK6,Q88JK6 | Aromatic acid chemoreceptor,Aromatic acid chemoreceptor | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
6s3q | NMR | 2,020 | 7O9 | A | 601 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | P43005 | Excitatory amino acid transporter 3 | [NH3+][C@H](C(=O)[O-])[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] | 425.339 | -1.0468 | 146.23 | 8 | 30 | 2 | 6 | 0.552059 |
6s3q | NMR | 2,020 | 7O9 | B | 502 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | P43005 | Excitatory amino acid transporter 3 | [NH3+][C@H](C(=O)[O-])[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] | 425.339 | -1.0468 | 146.23 | 8 | 30 | 2 | 6 | 0.552059 |
6s3q | NMR | 2,020 | 7O9 | C | 502 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | P43005 | Excitatory amino acid transporter 3 | [NH3+][C@H](C(=O)[O-])[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] | 425.339 | -1.0468 | 146.23 | 8 | 30 | 2 | 6 | 0.552059 |
6s41 | 2.7 | 2,019 | KUB | A | 701 | ec50 | = | 400 | nM | -6.39794 | BindingDB | EC50=400nM | O75469 | Nuclear receptor subfamily 1 group I member 2 | C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F | 447.891 | 5.1877 | 71.09 | 6 | 28 | 2 | 5 | 0.545339 |
6s41 | 2.7 | 2,019 | KUB | B | 701 | ec50 | = | 400 | nM | -6.39794 | BindingDB | EC50=400nM | O75469 | Nuclear receptor subfamily 1 group I member 2 | C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F | 447.891 | 5.1877 | 71.09 | 6 | 28 | 2 | 5 | 0.545339 |
6s43 | 1.42 | 2,019 | KUE | A | 501 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 484.578 | 3.0677 | 121.46 | 6 | 34 | 2 | 6 | 0.554627 |
6s43 | 1.42 | 2,019 | KUE | C | 501 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 484.578 | 3.0677 | 121.46 | 6 | 34 | 2 | 6 | 0.554627 |
6s4b | 1.6 | 2,020 | KUH | A | 302 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | O60885 | Bromodomain-containing protein 4 | CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1 | 447.557 | 3.52362 | 108.57 | 7 | 31 | 2 | 5 | 0.631445 |
6s4h | 2.45 | 2,020 | KUQ | A | 901 | ki | = | 68.6 | uM | -4.163676 | MOAD | Ki=68.6uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2c[nH]c(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O | 306.318 | -0.4084 | 118.83 | 3 | 22 | 5 | 6 | 0.52596 |
6s4k | 2.43 | 2,020 | KVW | A | 901 | ki | = | 310 | uM | -3.508638 | MOAD | Ki=310.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H](O)[C@@H]1O | 323.37 | 0.325 | 103.04 | 3 | 22 | 4 | 7 | 0.648842 |
6s4n | 1.9 | 2,019 | KUW | A | 501 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4n | 1.9 | 2,019 | KUW | B | 501 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4n | 1.9 | 2,019 | KUW | B | 502 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4n | 1.9 | 2,019 | KUW | C | 501 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4n | 1.9 | 2,019 | KUW | D | 502 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4n | 1.9 | 2,019 | KUW | D | 501 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4n | 1.9 | 2,019 | KUW | D | 503 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P55055 | Oxysterols receptor LXR-beta | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)[O-])cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | 518.015 | 1.535 | 122.74 | 7 | 35 | 1 | 8 | 0.586379 |
6s4o | 2.35 | 2,020 | KV5 | A | 901 | ki | = | 4.58 | uM | -5.339135 | MOAD | Ki=4.58uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2c[nH]c(-c3ccc4ccccc4c3)n2)[C@H](O)[C@@H](O)[C@@H]1O | 356.378 | 0.7448 | 118.83 | 3 | 26 | 5 | 6 | 0.472407 |
6s4p | 2.37 | 2,020 | KVE | A | 901 | ki | = | 158 | uM | -3.801343 | MOAD | Ki=158.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O | 373.43 | 1.4782 | 103.04 | 3 | 26 | 4 | 7 | 0.554566 |
6s4r | 2.3 | 2,020 | KVH | A | 901 | ki | = | 26.2 | uM | -4.581699 | MOAD | Ki=26.2uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2csc(-c3ccc4ccccc4c3)n2)[C@H](O)[C@@H](O)[C@@H]1O | 373.43 | 1.4782 | 103.04 | 3 | 26 | 4 | 7 | 0.554566 |
6s4t | 2.0 | 2,019 | KVB | A | 501 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | P55055 | Oxysterols receptor LXR-beta | O=C([O-])Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1 | 526.534 | 6.3828 | 62.25 | 8 | 39 | 0 | 4 | 0.235362 |
6s4t | 2.0 | 2,019 | KVB | A | 502 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | P55055 | Oxysterols receptor LXR-beta | O=C([O-])Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1 | 526.534 | 6.3828 | 62.25 | 8 | 39 | 0 | 4 | 0.235362 |
6s51 | 2.37 | 2,020 | KVQ | A | 901 | ki | = | 326 | uM | -3.486782 | MOAD | Ki=326.0uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2csc(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O | 323.37 | 0.325 | 103.04 | 3 | 22 | 4 | 7 | 0.648842 |
6s52 | 2.37 | 2,020 | KVN | A | 901 | ki | = | 162.3 | uM | -3.789681 | MOAD | Ki=162.3uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](n2nnc(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O | 308.294 | -1.6875 | 133.75 | 3 | 22 | 4 | 9 | 0.527721 |
6s55 | 2.09 | 2,019 | KW5 | A | 1205 | ic50 | = | 631 | nM | -6.199971 | BindingDB | IC50=631nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | C[C@H]1CCCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br)C1 | 473.349 | 1.36 | 115.89 | 5 | 28 | 2 | 5 | 0.627063 |
6s56 | 2.01 | 2,019 | KVZ | A | 1205 | kd | = | 7,943 | nM | -5.100015 | BindingDB | IC50=5012nM,Kd=7943nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)ccc1Cl | 490.969 | 2.3124 | 115.89 | 5 | 33 | 2 | 5 | 0.623825 |
6s57 | 1.82 | 2,019 | KVT | A | 1202 | kd | = | 7,943 | nM | -5.100015 | BindingDB | IC50=10000nM,Kd=7943nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1 | 436.534 | 1.82862 | 115.89 | 5 | 30 | 2 | 5 | 0.683388 |
6s5k | 1.6 | 2,019 | KWE | A | 501 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | P55055 | Oxysterols receptor LXR-beta | O=C1C(Cc2ccccc2)=C(NCCCCc2ccccc2)C(=O)N1Cc1ccccc1 | 424.544 | 4.6647 | 49.41 | 10 | 32 | 1 | 3 | 0.380254 |
6s6k | 1.4 | 2,020 | KXK | A | 401 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | O60885 | Bromodomain-containing protein 4 | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O | 473.595 | 4.05782 | 108.57 | 5 | 33 | 2 | 5 | 0.636869 |
6s6w | 3.25 | 2,020 | KXT | A | 603 | ki | = | 540 | nM | -6.267606 | BindingDB | IC50=4700nM,Ki=540nM | P47895,P47895 | Aldehyde dehydrogenase family 1 member A3,Aldehyde dehydrogenase family 1 member A3 | c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1 | 270.335 | 4.6683 | 17.3 | 2 | 21 | 0 | 2 | 0.517199 |
6s70 | 2.3 | 2,020 | KYB | A | 501 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 453.572 | -5.6217 | 215.03 | 12 | 32 | 8 | 8 | 0.087148 |
6s70 | 2.3 | 2,020 | KYB | B | 501 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 453.572 | -5.6217 | 215.03 | 12 | 32 | 8 | 8 | 0.087148 |
6s70 | 2.3 | 2,020 | KYB | C | 501 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | Q86X55 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 453.572 | -5.6217 | 215.03 | 12 | 32 | 8 | 8 | 0.087148 |
6s70 | 2.3 | 2,020 | KYB | D | 501 | kd | = | 9.8 | uM | -5.008774 | MOAD | Kd=9.8uM | Q86X55 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 453.572 | -5.6217 | 215.03 | 12 | 32 | 8 | 8 | 0.087148 |
6s71 | 2.062 | 2,020 | KYE | A | 501 | kd | = | 38.1 | uM | -4.419075 | MOAD | Kd=38.1uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 496.573 | -7.5032 | 255.16 | 13 | 35 | 8 | 10 | 0.073345 |
6s71 | 2.062 | 2,020 | KYE | B | 501 | kd | = | 38.1 | uM | -4.419075 | MOAD | Kd=38.1uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 496.573 | -7.5032 | 255.16 | 13 | 35 | 8 | 10 | 0.073345 |
6s71 | 2.062 | 2,020 | KYE | C | 501 | kd | = | 38.1 | uM | -4.419075 | MOAD | Kd=38.1uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 496.573 | -7.5032 | 255.16 | 13 | 35 | 8 | 10 | 0.073345 |
6s71 | 2.062 | 2,020 | KYE | D | 501 | kd | = | 38.1 | uM | -4.419075 | MOAD | Kd=38.1uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCCCC[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 496.573 | -7.5032 | 255.16 | 13 | 35 | 8 | 10 | 0.073345 |
6s74 | 2.1 | 2,020 | KY8 | A | 501 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCC[NH3+])CCCNc2ncccn2)[C@@H](O)[C@H]1O | 460.543 | -3.1632 | 189.2 | 11 | 33 | 6 | 11 | 0.159272 |
6s74 | 2.1 | 2,020 | KY8 | B | 501 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCC[NH3+])CCCNc2ncccn2)[C@@H](O)[C@H]1O | 460.543 | -3.1632 | 189.2 | 11 | 33 | 6 | 11 | 0.159272 |
6s74 | 2.1 | 2,020 | KY8 | C | 501 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCC[NH3+])CCCNc2ncccn2)[C@@H](O)[C@H]1O | 460.543 | -3.1632 | 189.2 | 11 | 33 | 6 | 11 | 0.159272 |
6s74 | 2.1 | 2,020 | KY8 | D | 501 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCC[NH3+])CCCNc2ncccn2)[C@@H](O)[C@H]1O | 460.543 | -3.1632 | 189.2 | 11 | 33 | 6 | 11 | 0.159272 |
6s77 | 2.12 | 2,020 | KXW | A | 501 | kd | = | 143 | uM | -3.844664 | MOAD | Kd=143.0uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s77 | 2.12 | 2,020 | KXW | B | 501 | kd | = | 143 | uM | -3.844664 | MOAD | Kd=143.0uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s77 | 2.12 | 2,020 | KXW | C | 501 | kd | = | 143 | uM | -3.844664 | MOAD | Kd=143.0uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s77 | 2.12 | 2,020 | KXW | D | 501 | kd | = | 143 | uM | -3.844664 | MOAD | Kd=143.0uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s79 | 2.1 | 2,020 | KXW | A | 501 | kd | = | 1.11 | uM | -5.954677 | MOAD | Kd=1.11uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s79 | 2.1 | 2,020 | KXW | B | 501 | kd | = | 1.11 | uM | -5.954677 | MOAD | Kd=1.11uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s79 | 2.1 | 2,020 | KXW | C | 501 | kd | = | 1.11 | uM | -5.954677 | MOAD | Kd=1.11uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s79 | 2.1 | 2,020 | KXW | D | 501 | kd | = | 1.11 | uM | -5.954677 | MOAD | Kd=1.11uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNc2ccccn2)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 502.556 | -4.4397 | 216.44 | 12 | 36 | 6 | 12 | 0.129828 |
6s7a | 1.86 | 2,020 | KY5 | A | 501 | kd | = | 1.14 | uM | -5.943095 | MOAD | Kd=1.14uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCC[NH3+])CCCNc2ccccn2)[C@@H](O)[C@H]1O | 459.555 | -2.5582 | 176.31 | 11 | 33 | 6 | 10 | 0.16842 |
6s7a | 1.86 | 2,020 | KY5 | B | 501 | kd | = | 1.14 | uM | -5.943095 | MOAD | Kd=1.14uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCC[NH3+])CCCNc2ccccn2)[C@@H](O)[C@H]1O | 459.555 | -2.5582 | 176.31 | 11 | 33 | 6 | 10 | 0.16842 |
6s7a | 1.86 | 2,020 | KY5 | C | 501 | kd | = | 1.14 | uM | -5.943095 | MOAD | Kd=1.14uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCC[NH3+])CCCNc2ccccn2)[C@@H](O)[C@H]1O | 459.555 | -2.5582 | 176.31 | 11 | 33 | 6 | 10 | 0.16842 |
6s7a | 1.86 | 2,020 | KY5 | D | 501 | kd | = | 1.14 | uM | -5.943095 | MOAD | Kd=1.14uM | Q86X55 | Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCC[NH3+])CCCNc2ccccn2)[C@@H](O)[C@H]1O | 459.555 | -2.5582 | 176.31 | 11 | 33 | 6 | 10 | 0.16842 |
6s7c | 2.3 | 2,020 | KY2 | A | 501 | kd | = | 3.32 | uM | -5.478862 | MOAD | Kd=3.32uM | Q86X55 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCC[N@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 425.518 | -6.4019 | 215.03 | 10 | 30 | 8 | 8 | 0.102968 |
6s7c | 2.3 | 2,020 | KY2 | B | 501 | kd | = | 3.32 | uM | -5.478862 | MOAD | Kd=3.32uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCC[N@@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 425.518 | -6.4019 | 215.03 | 10 | 30 | 8 | 8 | 0.102968 |
6s7c | 2.3 | 2,020 | KY2 | C | 501 | kd | = | 3.32 | uM | -5.478862 | MOAD | Kd=3.32uM | Q86X55 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCC[N@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 425.518 | -6.4019 | 215.03 | 10 | 30 | 8 | 8 | 0.102968 |
6s7c | 2.3 | 2,020 | KY2 | D | 501 | kd | = | 3.32 | uM | -5.478862 | MOAD | Kd=3.32uM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCCC[N@H+](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 425.518 | -6.4019 | 215.03 | 10 | 30 | 8 | 8 | 0.102968 |
6s7h | 1.85 | 2,020 | KYW | A | 604 | ki | = | 0.318 | nM | -9.497573 | BindingDB | Ki=0.318000nM | P21589 | 5'-nucleotidase | CN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 560.804 | -0.8235 | 209.08 | 9 | 36 | 2 | 14 | 0.242118 |
6s7k | 1.55 | 2,019 | KYZ | A | 501 | ic50 | = | 57 | uM | -4.244125 | MOAD | ic50=57.0uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | CNS(=O)(=O)c1ccc(OC)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 | 402.432 | 1.021 | 130.25 | 6 | 28 | 3 | 6 | 0.564346 |
6s7k | 1.55 | 2,019 | KYZ | C | 501 | ic50 | = | 57 | uM | -4.244125 | MOAD | ic50=57.0uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | CNS(=O)(=O)c1ccc(OC)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 | 402.432 | 1.021 | 130.25 | 6 | 28 | 3 | 6 | 0.564346 |
6s7s | 1.7 | 2,019 | KZ8 | A | 501 | ic50 | = | 17 | uM | -4.769551 | MOAD | ic50=17.0uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 464.503 | 2.9137 | 130.25 | 7 | 33 | 3 | 6 | 0.38555 |
6s7s | 1.7 | 2,019 | KZ8 | C | 501 | ic50 | = | 17 | uM | -4.769551 | MOAD | ic50=17.0uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 464.503 | 2.9137 | 130.25 | 7 | 33 | 3 | 6 | 0.38555 |
6s7w | 1.44 | 2,019 | KZT | A | 502 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccnc2ccccc12 | 453.564 | 3.9893 | 88.6 | 6 | 32 | 1 | 5 | 0.609694 |
6s7w | 1.44 | 2,019 | KZT | A | 501 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccnc2ccccc12 | 453.564 | 3.9893 | 88.6 | 6 | 32 | 1 | 5 | 0.609694 |
6s7z | 1.85 | 2,019 | KZN | A | 501 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 504.568 | 2.8599 | 121.46 | 6 | 36 | 2 | 6 | 0.416537 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.