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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5gsa | 2.49 | 2,017 | 73K | B | 501 | kd | = | 82.5 | nM | -7.083546 | MOAD | Kd=82.5nM | O75530 | Polycomb protein EED | CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1 | 369.406 | 2.3999 | 102.39 | 5 | 26 | 1 | 8 | 0.576064 |
5gt9 | 1.7 | 2,017 | NAP | A | 301 | kd | = | 0.000022 | M | -4.650308 | MOAD | Ka=44700.0M^-1 | A4ECA9,A4ECA9 | Oxidoreductase, short chain dehydrogenase/reductase family protein,Oxidoreductase, short chain dehydrogenase/reductase family protein | 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 |
5gt9 | 1.7 | 2,017 | NAP | B | 301 | kd | = | 0.000022 | M | -4.650308 | MOAD | Ka=44700.0M^-1 | A4ECA9,A4ECA9 | Oxidoreductase, short chain dehydrogenase/reductase family protein,Oxidoreductase, short chain dehydrogenase/reductase family protein | 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 |
5gtn | 1.85 | 2,017 | Q35 | A | 501 | ec50 | = | 0.38 | nM | -9.420216 | BindingDB | EC50=0.380000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)[O-])cc2)no1 | 616.647 | 5.5881 | 152.49 | 12 | 45 | 1 | 10 | 0.2132 |
5gto | 2.1 | 2,017 | T35 | A | 501 | ec50 | = | 183 | nM | -6.737549 | BindingDB | EC50=183nM | P37231 | Peroxisome proliferator-activated receptor gamma | CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)[O-])cc2)no1 | 616.647 | 5.5881 | 152.49 | 12 | 45 | 1 | 10 | 0.2132 |
5gtr | 2.804 | 2,017 | EST | A | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
5guf | 2.397 | 2,017 | CTP | A | 201 | kd | = | 0.2 | M | -0.69897 | MOAD | Kd=0.2M | Q9YF05 | CDP-archaeol synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 | 479.124 | -4.74 | 281.74 | 8 | 29 | 3 | 17 | 0.294992 |
5gvk | 2.24 | 2,017 | G45 | A | 502 | ic50 | = | 99 | nM | -7.004365 | MOAD | ic50=99.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(C#N)cc(-c3ccc(S(=O)(=O)N(C)C)s3)c1)(C(C)C)C(C#N)=C(N)O2 | 508.629 | 3.59698 | 148.89 | 5 | 35 | 2 | 8 | 0.534608 |
5gvk | 2.24 | 2,017 | G45 | B | 502 | ic50 | = | 99 | nM | -7.004365 | MOAD | ic50=99.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(C#N)cc(-c3ccc(S(=O)(=O)N(C)C)s3)c1)(C(C)C)C(C#N)=C(N)O2 | 508.629 | 3.59698 | 148.89 | 5 | 35 | 2 | 8 | 0.534608 |
5gvk | 2.24 | 2,017 | G45 | C | 502 | ic50 | = | 99 | nM | -7.004365 | MOAD | ic50=99.0nM | A5K8L9 | Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(C#N)cc(-c3ccc(S(=O)(=O)N(C)C)s3)c1)(C(C)C)C(C#N)=C(N)O2 | 508.629 | 3.59698 | 148.89 | 5 | 35 | 2 | 8 | 0.534608 |
5gvl | 2.5 | 2,017 | GI8 | A | 502 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | COCc1ccc(-c2cc(C#N)cc([C@@]3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1 | 445.548 | 4.49308 | 120.74 | 5 | 32 | 2 | 7 | 0.596664 |
5gvl | 2.5 | 2,017 | GI8 | B | 502 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | COCc1ccc(-c2cc(C#N)cc([C@@]3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1 | 445.548 | 4.49308 | 120.74 | 5 | 32 | 2 | 7 | 0.596664 |
5gvl | 2.5 | 2,017 | GI8 | C | 502 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | A5K8L9 | Serine hydroxymethyltransferase, putative | COCc1ccc(-c2cc(C#N)cc([C@@]3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1 | 445.548 | 4.49308 | 120.74 | 5 | 32 | 2 | 7 | 0.596664 |
5gvm | 2.24 | 2,017 | G57 | A | 502 | ic50 | = | 186 | nM | -6.730487 | MOAD | ic50=186.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CC(=O)[O-])c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 | 495.481 | 3.7247 | 127.85 | 5 | 36 | 2 | 6 | 0.555311 |
5gvm | 2.24 | 2,017 | G57 | B | 502 | ic50 | = | 186 | nM | -6.730487 | MOAD | ic50=186.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CC(=O)[O-])c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 | 495.481 | 3.7247 | 127.85 | 5 | 36 | 2 | 6 | 0.555311 |
5gvm | 2.24 | 2,017 | G57 | C | 502 | ic50 | = | 186 | nM | -6.730487 | MOAD | ic50=186.0nM | A5K8L9 | Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CC(=O)[O-])c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 | 495.481 | 3.7247 | 127.85 | 5 | 36 | 2 | 6 | 0.555311 |
5gvn | 2.3 | 2,017 | G6F | A | 502 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(F)cc(-c3cccc(CCC(=O)[O-])c3)c1)(C(C)C)C(C#N)=C(N)O2 | 459.501 | 3.2351 | 127.85 | 6 | 34 | 2 | 6 | 0.582464 |
5gvn | 2.3 | 2,017 | G6F | B | 502 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(F)cc(-c3cccc(CCC(=O)[O-])c3)c1)(C(C)C)C(C#N)=C(N)O2 | 459.501 | 3.2351 | 127.85 | 6 | 34 | 2 | 6 | 0.582464 |
5gvn | 2.3 | 2,017 | G6F | C | 502 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | A5K8L9 | Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(F)cc(-c3cccc(CCC(=O)[O-])c3)c1)(C(C)C)C(C#N)=C(N)O2 | 459.501 | 3.2351 | 127.85 | 6 | 34 | 2 | 6 | 0.582464 |
5gvp | 2.26 | 2,017 | GCF | A | 502 | ic50 | = | 165 | nM | -6.782516 | MOAD | ic50=165.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CCC(=O)[O-])c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 | 509.508 | 4.1148 | 127.85 | 6 | 37 | 2 | 6 | 0.514704 |
5gvp | 2.26 | 2,017 | GCF | A | 503 | ic50 | = | 165 | nM | -6.782516 | MOAD | ic50=165.0nM | A5K8L9,A5K8L9 | Serine hydroxymethyltransferase, putative,Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CCC(=O)[O-])c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 | 509.508 | 4.1148 | 127.85 | 6 | 37 | 2 | 6 | 0.514704 |
5gvp | 2.26 | 2,017 | GCF | C | 502 | ic50 | = | 165 | nM | -6.782516 | MOAD | ic50=165.0nM | A5K8L9 | Serine hydroxymethyltransferase, putative | Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CCC(=O)[O-])c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2 | 509.508 | 4.1148 | 127.85 | 6 | 37 | 2 | 6 | 0.514704 |
5gwe | 2.0 | 2,017 | GWM | A | 502 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | Q8NSW2 | Cytochrome P450 | Cc1ccc(OP(=O)([O-])[O-])cc1 | 186.103 | 0.20252 | 72.42 | 2 | 12 | 0 | 4 | 0.618262 |
5gwe | 2.0 | 2,017 | GWM | B | 502 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | Q8NSW2 | Cytochrome P450 | Cc1ccc(OP(=O)([O-])[O-])cc1 | 186.103 | 0.20252 | 72.42 | 2 | 12 | 0 | 4 | 0.618262 |
5gwe | 2.0 | 2,017 | GWM | C | 502 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | Q8NSW2 | Cytochrome P450 | Cc1ccc(OP(=O)([O-])[O-])cc1 | 186.103 | 0.20252 | 72.42 | 2 | 12 | 0 | 4 | 0.618262 |
5gwe | 2.0 | 2,017 | GWM | D | 502 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | Q8NSW2 | Cytochrome P450 | Cc1ccc(OP(=O)([O-])[O-])cc1 | 186.103 | 0.20252 | 72.42 | 2 | 12 | 0 | 4 | 0.618262 |
5h09 | 1.945 | 2,017 | OOO | A | 601 | ic50 | = | 1,323 | nM | -5.87844 | MOAD | ic50=1323.0nM | P08631 | Tyrosine-protein kinase HCK | CCOC(=O)[C@H](CC(C)C)[NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 | 542.704 | 5.4977 | 108.87 | 10 | 40 | 2 | 7 | 0.256326 |
5h0b | 1.651 | 2,017 | OOQ | A | 601 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P08631 | Tyrosine-protein kinase HCK | CC(C)C[C@H]([NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)[O-] | 513.642 | 3.6845 | 122.7 | 9 | 38 | 2 | 7 | 0.351973 |
5h0e | 2.1 | 2,017 | OOS | A | 601 | ic50 | = | 210 | nM | -6.677781 | MOAD | ic50=210.0nM | P08631 | Tyrosine-protein kinase HCK | CC(C)C[C@H]([NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O | 513.666 | 4.4199 | 125.66 | 9 | 38 | 3 | 6 | 0.305448 |
5h0g | 1.8 | 2,017 | OOU | A | 601 | ic50 | = | 111 | nM | -6.954677 | MOAD | ic50=111.0nM | P08631 | Tyrosine-protein kinase HCK | CNC(=O)[C@H](CC(C)C)[NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 | 527.693 | 4.6806 | 111.67 | 9 | 39 | 3 | 6 | 0.292642 |
5h0h | 1.72 | 2,017 | OOV | A | 601 | ic50 | = | 686 | nM | -6.163676 | MOAD | ic50=686.0nM | P08631 | Tyrosine-protein kinase HCK | CC(C)C[C@H]([NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C | 541.72 | 5.0228 | 102.88 | 9 | 40 | 2 | 6 | 0.30967 |
5h13 | 1.9 | 2,017 | LQA | A | 503 | ic50 | = | 11.58 | uM | -4.936291 | MOAD | ic50=11.58uM | O75530 | Polycomb protein EED | COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C | 429.476 | 4.25385 | 89.49 | 4 | 32 | 1 | 7 | 0.66958 |
5h14 | 1.9 | 2,017 | LQB | A | 502 | ic50 | = | 8.76 | uM | -5.057496 | MOAD | ic50=8.76uM | O75530 | Polycomb protein EED | Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1 | 348.406 | 3.96004 | 64.2 | 3 | 26 | 0 | 5 | 0.530765 |
5h14 | 1.9 | 2,017 | LQB | B | 502 | ic50 | = | 8.76 | uM | -5.057496 | MOAD | ic50=8.76uM | O75530 | Polycomb protein EED | Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1 | 348.406 | 3.96004 | 64.2 | 3 | 26 | 0 | 5 | 0.530765 |
5h15 | 2.27 | 2,017 | LQD | A | 501 | ic50 | = | 1.57 | uM | -5.8041 | MOAD | ic50=1.57uM | O75530 | Polycomb protein EED | COc1ccccc1C[N@H+]1C[C@H](c2cn(C)c3ccccc23)[C@@H]([NH+](C)C)C1 | 365.521 | 0.8823 | 23.04 | 5 | 27 | 2 | 2 | 0.688968 |
5h15 | 2.27 | 2,017 | LQD | B | 501 | ic50 | = | 1.57 | uM | -5.8041 | MOAD | ic50=1.57uM | O75530 | Polycomb protein EED | COc1ccccc1C[N@H+]1C[C@H](c2cn(C)c3ccccc23)[C@@H]([NH+](C)C)C1 | 365.521 | 0.8823 | 23.04 | 5 | 27 | 2 | 2 | 0.688968 |
5h17 | 2.3 | 2,017 | LQE | A | 501 | ic50 | = | 0.89 | uM | -6.05061 | MOAD | ic50=0.89uM | O75530 | Polycomb protein EED | COc1cccc(C[C@H]2C[C@H]3Cc4c(cccc4OC)C[C@@H]3[N@@H+](C)C2)c1 | 352.498 | 2.5645 | 22.9 | 4 | 26 | 1 | 2 | 0.913936 |
5h19 | 1.9 | 2,017 | LQF | A | 501 | ic50 | = | 0.32 | uM | -6.49485 | MOAD | ic50=0.32uM | O75530 | Polycomb protein EED | N#Cc1c2c(c3nncn3c1NCc1ccco1)C[N@@H+](Cc1ccccc1)CC2 | 385.451 | 1.94728 | 83.59 | 5 | 29 | 2 | 6 | 0.548636 |
5h1e | 2.6 | 2,017 | VDX | A | 501 | ki | = | 0.1 | nM | -10 | BindingDB | Ki=0.1nM,EC50=0.2nM | P13053 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
5h1t | 1.951 | 2,017 | 7FF | A | 1103 | kd | = | 0.16 | mM | -3.79588 | MOAD | Kd=0.16mM | O15164,O15164 | Transcription intermediary factor 1-alpha,Transcription intermediary factor 1-alpha | COC(=O)N1CCCc2cc(N)ccc21 | 206.245 | 1.7878 | 55.56 | 0 | 15 | 1 | 3 | 0.658228 |
5h1t | 1.951 | 2,017 | 7FF | B | 1103 | kd | = | 0.16 | mM | -3.79588 | MOAD | Kd=0.16mM | O15164,O15164 | Transcription intermediary factor 1-alpha,Transcription intermediary factor 1-alpha | COC(=O)N1CCCc2cc(N)ccc21 | 206.245 | 1.7878 | 55.56 | 0 | 15 | 1 | 3 | 0.658228 |
5h1t | 1.951 | 2,017 | 7FF | C | 1103 | kd | = | 0.16 | mM | -3.79588 | MOAD | Kd=0.16mM | O15164 | Transcription intermediary factor 1-alpha | COC(=O)N1CCCc2cc(N)ccc21 | 206.245 | 1.7878 | 55.56 | 0 | 15 | 1 | 3 | 0.658228 |
5h1t | 1.951 | 2,017 | 7FF | D | 1103 | kd | = | 0.16 | mM | -3.79588 | MOAD | Kd=0.16mM | O15164,O15164 | Transcription intermediary factor 1-alpha,Transcription intermediary factor 1-alpha | COC(=O)N1CCCc2cc(N)ccc21 | 206.245 | 1.7878 | 55.56 | 0 | 15 | 1 | 3 | 0.658228 |
5h1u | 1.901 | 2,017 | 6KT | A | 1101 | kd | = | 63 | uM | -4.200659 | MOAD | Kd=63.0uM | O15164 | Transcription intermediary factor 1-alpha | NC(=O)c1ccc2nc(N)sc2c1 | 193.231 | 0.9774 | 82 | 1 | 13 | 2 | 4 | 0.707736 |
5h1u | 1.901 | 2,017 | 6KT | B | 1101 | kd | = | 63 | uM | -4.200659 | MOAD | Kd=63.0uM | O15164,O15164 | Transcription intermediary factor 1-alpha,Transcription intermediary factor 1-alpha | NC(=O)c1ccc2nc(N)sc2c1 | 193.231 | 0.9774 | 82 | 1 | 13 | 2 | 4 | 0.707736 |
5h1u | 1.901 | 2,017 | 6KT | C | 1101 | kd | = | 63 | uM | -4.200659 | MOAD | Kd=63.0uM | O15164 | Transcription intermediary factor 1-alpha | NC(=O)c1ccc2nc(N)sc2c1 | 193.231 | 0.9774 | 82 | 1 | 13 | 2 | 4 | 0.707736 |
5h1u | 1.901 | 2,017 | 6KT | D | 1101 | kd | = | 63 | uM | -4.200659 | MOAD | Kd=63.0uM | O15164,O15164 | Transcription intermediary factor 1-alpha,Transcription intermediary factor 1-alpha | NC(=O)c1ccc2nc(N)sc2c1 | 193.231 | 0.9774 | 82 | 1 | 13 | 2 | 4 | 0.707736 |
5h1v | 2.002 | 2,017 | 7FU | A | 1103 | kd | = | 34 | uM | -4.468521 | MOAD | Kd=34.0uM | O15164 | Transcription intermediary factor 1-alpha | NNC(=O)c1ccc2nc(NN)sc2c1 | 223.261 | 0.1854 | 106.06 | 2 | 15 | 4 | 6 | 0.330081 |
5h1v | 2.002 | 2,017 | 7FU | B | 1103 | kd | = | 34 | uM | -4.468521 | MOAD | Kd=34.0uM | O15164 | Transcription intermediary factor 1-alpha | NNC(=O)c1ccc2nc(NN)sc2c1 | 223.261 | 0.1854 | 106.06 | 2 | 15 | 4 | 6 | 0.330081 |
5h24 | 2.5 | 2,017 | LQG | A | 501 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O75530 | Polycomb protein EED | N#Cc1ccc2nncn2c1NCc1ccco1 | 239.238 | 1.80608 | 79.15 | 3 | 18 | 1 | 6 | 0.75351 |
5h24 | 2.5 | 2,017 | LQG | B | 501 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O75530 | Polycomb protein EED | N#Cc1ccc2nncn2c1NCc1ccco1 | 239.238 | 1.80608 | 79.15 | 3 | 18 | 1 | 6 | 0.75351 |
5h25 | 2.88 | 2,017 | LQH | A | 501 | ic50 | = | 6,040 | nM | -5.218963 | BindingDB | IC50=6040nM | O75530 | Polycomb protein EED | Fc1ccccc1C1=Cc2ccccc2C2=[NH+]CCN12 | 265.311 | 1.4802 | 17.21 | 1 | 20 | 1 | 1 | 0.82636 |
5h25 | 2.88 | 2,017 | LQH | B | 501 | ic50 | = | 6,040 | nM | -5.218963 | BindingDB | IC50=6040nM | O75530 | Polycomb protein EED | Fc1ccccc1C1=Cc2ccccc2C2=[NH+]CCN12 | 265.311 | 1.4802 | 17.21 | 1 | 20 | 1 | 1 | 0.82636 |
5h2u | 2.24 | 2,017 | 1N1 | A | 501 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q13882 | Protein-tyrosine kinase 6 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
5h2u | 2.24 | 2,017 | 1N1 | B | 501 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q13882 | Protein-tyrosine kinase 6 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
5h2u | 2.24 | 2,017 | 1N1 | C | 501 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q13882 | Protein-tyrosine kinase 6 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
5h2u | 2.24 | 2,017 | 1N1 | D | 504 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q13882 | Protein-tyrosine kinase 6 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
5h3q | 2.1 | 2,017 | 7HF | A | 1001 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P04629 | High affinity nerve growth factor receptor | CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2C[N@@H+](CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C | 500.57 | 2.67642 | 81.85 | 9 | 36 | 3 | 5 | 0.422143 |
5h4j | 1.8 | 2,017 | FKM | A | 201 | ki | = | 0.13 | uM | -6.886057 | MOAD | Ki=0.13uM | P33316 | Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial | C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1 | 451.545 | 1.9028 | 119.49 | 11 | 31 | 2 | 7 | 0.503783 |
5h5f | 1.7 | 2,017 | SAM | A | 301 | kd | = | 37.2 | uM | -4.429457 | MOAD | Kd=37.2uM | Q12314 | Protein arginine N-methyltransferase SFM1 | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5h85 | 1.701 | 2,017 | 5XS | A | 1201 | kd | = | 20,000 | nM | -4.69897 | BindingDB | Kd=20000nM | Q92793 | CREB-binding protein | COC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1 | 297.274 | 1.3918 | 109.86 | 3 | 22 | 2 | 6 | 0.70686 |
5h86 | 2.08 | 2,016 | BCO | A | 201 | ki | = | 5.6 | uM | -5.251812 | MOAD | Ki=5.6uM | Q92830 | Histone acetyltransferase KAT2A | CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 833.6 | -3.0632 | 374.95 | 21 | 53 | 5 | 23 | 0.061533 |
5h8b | 2.55 | 2,016 | 5Y2 | A | 417 | kd | = | 4.9 | nM | -8.309804 | BindingDB | IC50=<3.0nM,Kd=4.9nM | P68400 | Casein kinase II subunit alpha | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C | 361.409 | 3.1857 | 107.14 | 5 | 27 | 3 | 7 | 0.64416 |
5h8b | 2.55 | 2,016 | 5Y2 | B | 420 | kd | = | 4.9 | nM | -8.309804 | BindingDB | IC50=<3.0nM,Kd=4.9nM | P68400 | Casein kinase II subunit alpha | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C | 361.409 | 3.1857 | 107.14 | 5 | 27 | 3 | 7 | 0.64416 |
5h8e | 2.15 | 2,016 | 5Y3 | A | 421 | kd | = | 6.33 | pM | -11.198596 | MOAD | Kd=6.33pM | P68400 | Casein kinase II subunit alpha | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CC[NH3+] | 420.501 | 1.55538 | 138.02 | 8 | 31 | 4 | 8 | 0.433678 |
5h8e | 2.15 | 2,016 | 5Y3 | B | 423 | kd | = | 6.33 | pM | -11.198596 | MOAD | Kd=6.33pM | P68400 | Casein kinase II subunit alpha | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CC[NH3+] | 420.501 | 1.55538 | 138.02 | 8 | 31 | 4 | 8 | 0.433678 |
5h8g | 2.0 | 2,016 | 5Y4 | A | 421 | kd | = | 48.2 | pM | -10.316953 | MOAD | Kd=48.2pM | P68400 | Casein kinase II subunit alpha | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CC[NH+](C)C | 448.555 | 1.45798 | 114.82 | 9 | 33 | 4 | 8 | 0.391755 |
5h8h | 2.23 | 2,016 | 5YC | B | 303 | ec50 | = | 1,900 | nM | -5.721246 | BindingDB | EC50=1900nM | Q12879,Q05586 | Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 1 | CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1 | 300.387 | 2.48592 | 50.5 | 4 | 21 | 0 | 6 | 0.742581 |
5h8s | 1.703 | 2,016 | 5YC | A | 302 | ec50 | = | 7,500 | nM | -5.124939 | BindingDB | EC50=7500nM | P42262,P42262 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1 | 300.387 | 2.48592 | 50.5 | 4 | 21 | 0 | 6 | 0.742581 |
5h8s | 1.703 | 2,016 | 5YC | C | 302 | ec50 | = | 7,500 | nM | -5.124939 | BindingDB | EC50=7500nM | P42262 | Glutamate receptor 2,Glutamate receptor 2 | CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1 | 300.387 | 2.48592 | 50.5 | 4 | 21 | 0 | 6 | 0.742581 |
5h8t | 1.21 | 2,016 | RTL | A | 201 | kd | = | 18.5 | nM | -7.732828 | MOAD | Kd=18.5nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
5h8x | 1.3 | 2,016 | 7FY | A | 306 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | P22894 | Neutrophil collagenase | O=C1CC=C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1=O | 341.388 | 2.4478 | 80.31 | 4 | 24 | 1 | 4 | 0.86637 |
5h8x | 1.3 | 2,016 | 5XT | A | 305 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | P22894 | Neutrophil collagenase | O=S(=O)(Nc1ccc(O)c(O)c1)c1ccc(-c2ccccc2)cc1 | 341.388 | 3.5656 | 86.63 | 4 | 24 | 3 | 4 | 0.500069 |
5h9n | 1.28 | 2,016 | LTX | A | 201 | kd | = | 0 | M | -7.322219 | MOAD | Ka=21000000.0M^-1 | Q7YT09 | Lipocalin AI-4 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] | 623.769 | -1.944 | 226.46 | 25 | 43 | 4 | 10 | 0.049944 |
5h9p | 2.04 | 2,016 | TD2 | A | 301 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O | 648.645 | -0.1246 | 201.26 | 8 | 45 | 6 | 15 | 0.147812 |
5h9q | 1.931 | 2,016 | TD2 | B | 201 | kd | = | 38 | uM | -4.420216 | MOAD | Kd=38.0uM | P47929 | Galectin-7 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O | 648.645 | -0.1246 | 201.26 | 8 | 45 | 6 | 15 | 0.147812 |
5h9r | 1.58 | 2,016 | TGZ | A | 301 | kd | = | 0.84 | uM | -6.075721 | MOAD | Kd=0.84uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 503.505 | -2.4026 | 190.78 | 6 | 34 | 7 | 13 | 0.221452 |
5h9s | 1.821 | 2,016 | TGZ | B | 201 | kd | = | 87 | uM | -4.060481 | MOAD | Kd=87.0uM | P47929 | Galectin-7 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 503.505 | -2.4026 | 190.78 | 6 | 34 | 7 | 13 | 0.221452 |
5ha0 | 1.441 | 2,016 | LTD | A | 201 | kd | < | 1 | nM | -9 | MOAD | Kd<1.0nM | Q7YT09 | Lipocalin AI-4 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] | 495.662 | 0.0411 | 157.23 | 20 | 34 | 3 | 7 | 0.12221 |
5ha1 | 1.35 | 2,016 | RNE | A | 201 | kd | = | 64.1 | nM | -7.193142 | MOAD | Kd=64.1nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[NH3+])C(C)(C)CCC1 | 286.483 | 4.7599 | 27.64 | 5 | 21 | 1 | 0 | 0.705735 |
5ha7 | 1.65 | 2,016 | NAP | A | 401 | kd | = | 0.21 | uM | -6.677781 | MOAD | Kd=0.21uM | P15121,P15121 | Aldose reductase,Aldose reductase | 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 |
5ha7 | 1.65 | 2,016 | WY1 | A | 402 | kd | = | 0.104 | uM | -6.982967 | MOAD | Kd=0.104uM | P15121,P15121 | Aldose reductase,Aldose reductase | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)[O-])n2)c1C | 322.797 | 2.33244 | 77.94 | 5 | 21 | 1 | 6 | 0.516938 |
5ha7 | 1.65 | 2,016 | NAP | B | 401 | kd | = | 0.21 | uM | -6.677781 | MOAD | Kd=0.21uM | P15121,P15121 | Aldose reductase,Aldose reductase | 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 |
5ha7 | 1.65 | 2,016 | WY1 | B | 402 | kd | = | 0.104 | uM | -6.982967 | MOAD | Kd=0.104uM | P15121,P15121 | Aldose reductase,Aldose reductase | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)[O-])n2)c1C | 322.797 | 2.33244 | 77.94 | 5 | 21 | 1 | 6 | 0.516938 |
5hbe | 2.38 | 2,016 | 5Y6 | A | 401 | ic50 | = | 2.3 | nM | -8.638272 | MOAD | ic50=2.3nM | P49336 | Cyclin-dependent kinase 8 | CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O | 448.932 | 2.7604 | 91.84 | 2 | 30 | 1 | 6 | 0.759079 |
5hbh | 2.5 | 2,016 | 5Y7 | A | 401 | ic50 | = | 49.2 | nM | -7.308035 | MOAD | ic50=49.2nM | P49336 | Cyclin-dependent kinase 8 | COCC[N@H+]1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2 | 492.065 | 2.3457 | 67.18 | 5 | 33 | 1 | 5 | 0.695083 |
5hbj | 3.0 | 2,016 | 5Y8 | A | 401 | ic50 | = | 2.3 | nM | -8.638272 | BindingDB | IC50=2.3nM | P49336 | Cyclin-dependent kinase 8 | Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21 | 410.909 | 2.9774 | 89.07 | 2 | 29 | 2 | 6 | 0.677529 |
5hbn | 1.602 | 2,016 | RPI | A | 206 | kd | = | 12.9 | uM | -4.88941 | MOAD | Kd=12.9uM | P37571 | Negative regulator of genetic competence ClpC/MecB | [NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-] | 253.175 | -6.75 | 180.61 | 6 | 16 | 4 | 5 | 0.156849 |
5hbn | 1.602 | 2,016 | RPI | A | 207 | kd | = | 12.9 | uM | -4.88941 | MOAD | Kd=12.9uM | P37571 | Negative regulator of genetic competence ClpC/MecB | [NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-] | 253.175 | -6.75 | 180.61 | 6 | 16 | 4 | 5 | 0.156849 |
5hbs | 0.89 | 2,016 | RTL | A | 201 | kd | = | 18.5 | nM | -7.732828 | MOAD | Kd=18.5nM | P09455 | Retinol-binding protein 1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
5hcl | 1.5 | 2,017 | 5Y9 | A | 201 | ic50 | = | 6 | mM | -2.221849 | MOAD | ic50=6.0mM | O60885 | Bromodomain-containing protein 4 | CC(=O)N(C)C | 87.122 | 0.0945 | 20.31 | 0 | 6 | 0 | 1 | 0.409907 |
5hcv | 2.5 | 2,016 | 60R | A | 1001 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P08235,P08235 | Mineralocorticoid receptor,Mineralocorticoid receptor | O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1 | 373.383 | 4.6379 | 47.56 | 1 | 28 | 1 | 3 | 0.676121 |
5hcv | 2.5 | 2,016 | 60R | B | 1001 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P08235 | Mineralocorticoid receptor | O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1 | 373.383 | 4.6379 | 47.56 | 1 | 28 | 1 | 3 | 0.676121 |
5hcv | 2.5 | 2,016 | 60R | C | 1001 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P08235,P08235 | Mineralocorticoid receptor,Mineralocorticoid receptor | O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1 | 373.383 | 4.6379 | 47.56 | 1 | 28 | 1 | 3 | 0.676121 |
5hcy | 2.46 | 2,016 | 60D | A | 1102 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P00533 | Epidermal growth factor receptor | CC(C)n1cc(C(=O)NC2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21 | 550.645 | 3.2634 | 145.92 | 8 | 39 | 2 | 11 | 0.337423 |
5hd0 | 1.65 | 2,016 | 60Y | A | 502 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O | 448.507 | 0.72428 | 110.74 | 3 | 32 | 2 | 6 | 0.611134 |
5hd0 | 1.65 | 2,016 | 60Y | B | 502 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O | 448.507 | 0.72428 | 110.74 | 3 | 32 | 2 | 6 | 0.611134 |
5hdu | 1.58 | 2,016 | 60W | A | 502 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P56817 | Beta-secretase 1 | COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F | 478.533 | 0.73288 | 119.97 | 4 | 34 | 2 | 7 | 0.567378 |
5hdu | 1.58 | 2,016 | 60W | B | 502 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P56817 | Beta-secretase 1 | COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F | 478.533 | 0.73288 | 119.97 | 4 | 34 | 2 | 7 | 0.567378 |
5hdv | 1.71 | 2,016 | 60V | A | 501 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P56817 | Beta-secretase 1 | COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F | 416.462 | -0.6257 | 119.97 | 3 | 29 | 2 | 7 | 0.683859 |
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