BioLiP

PDB

BioLiP

PDB CCD ID:

SR2

Number of entries in BioLiP:

Chemical formula:

C20 H20 Br N5 O

InChI:

InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+

InChIKey:

ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
OpenEye OEToolkits 1.5.0	CN(C)CC=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
ACDLabs 10.04	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C
CACTVS 3.341	CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1

Name:

(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

ChEMBL:

CHEMBL94061

DrugBank:

DB08564

ZINC:

ZINC000001494103

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).