BioLiP

PDB

BioLiP

PDB CCD ID:

EWH

Number of entries in BioLiP:

Chemical formula:

C24 H26 Cl N7 O

InChI:

InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)

InChIKey:

SCMLGVPMSXTUNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4NC(=O)C=C)Cl
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2

Name:

~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;
SM1-71

ChEMBL:

CHEMBL3883384

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).