BioLiP

PDB

BioLiP

PDB CCD ID:

C87

Number of entries in BioLiP:

Chemical formula:

C23 H22 N6 O2

InChI:

InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

InChIKey:

ZVHNDZWQTBEVRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N

Name:

Momelotinib

ChEMBL:

CHEMBL1078178

DrugBank:

DB11763

ZINC:

ZINC000043199890

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).