BioLiP

PDB

BioLiP

PDB CCD ID:

M3J

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br N4

InChI:

InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)

InChIKey:

MPGNABXYXOGUGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br
CACTVS 3.385	Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13
ACDLabs 12.01	c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3

Name:

6-bromo-N~2~-phenylquinazoline-2,4-diamine

ChEMBL:

CHEMBL4869271

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).