5J87

Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Tyrosine-protein kinase BTK	polymer	274	31867.6	4	UniProt (Q06187) Pfam (PF07714) In PDB	Homo sapiens (Human)	Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase
2	A, B, C, D	N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide	non-polymer		647.8	4	Chemie (N42)
3		water	water		18.0	864	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	127470.3
Non-Polymers*	Number of molecules	4
	Total formula weight	2591.1
All*	Total formula weight	130061.4

*Water molecules are not included.