BioLiP

PDB

BioLiP

PDB CCD ID:

P40

Number of entries in BioLiP:

Chemical formula:

C25 H29 N5 O2

InChI:

InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)

InChIKey:

MNEXDVSJIUQQRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5
ACDLabs 10.04	O=C(NC1CC1)c2cc(c(cc2)C)c4ccc3nc(ncc3c4)NCCN5CCOCC5

Name:

N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide;
N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)amino)-6-quinazolinyl)benzamide

ChEMBL:

CHEMBL494072

DrugBank:

DB08351

ZINC:

ZINC000020148990

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).