5F4N
Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Serine/threonine-protein kinase Chk1 | polymer | 273 | 31457.2 | 1 | UniProt (O14757) Pfam (PF00069) | Homo sapiens | CHK1 checkpoint homolog,Cell cycle checkpoint kinase,Checkpoint kinase-1 |
| 2 | B, C (A) | methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate | non-polymer | 369.4 | 2 | Chemie (5UY) | |||
| 3 | D, E, F, G (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 4 | Chemie (EDO) | |||
| 4 | H, I (A) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 5 | J (A) | water | water | 18.0 | 313 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 31457.2 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1171.2 | |
| All* | Total formula weight | 32628.5 |
