PAS domain-containing serine/threonine-protein kinase
Target ID: CHEMBL6054
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| ERLOTINIB | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | IC50: 1450.0 nM |  |
| SEMAXANIB | Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1 | IC50: 700.0 nM |  |
| LAPATINIB | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | IC50: 10.0 nM |  |
| DOVITINIB | CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1 | IC50: 65.0 nM |  |
| GEFITINIB | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | IC50: 515.0 nM |  |
| MLN-8054 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | Activity: 39.7 % |  |
| DORAMAPIMOD | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | Kd: 0.046 nM |  |
| TOZASERTIB | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | Ki: 0.6 nM |  |
| MIDOSTAURIN | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | Kd: 11.0 nM |  |
| SORAFENIB | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | IC50: 12.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.93 | 273 |  |
| [3*]O[3*] | 7.68 | 195 |  |
| [3*]OC | 6.7 | 117 |  |
| [16*]c1ccc([16*])cc1 | 8.57 | 117 |  |
| [1*]C([6*])=O | 8.37 | 117 |  |