BioLiP

PDB

BioLiP

PDB CCD ID:

KKQ

Number of entries in BioLiP:

Chemical formula:

C25 H22 Br F N4 O

InChI:

InChI=1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2

InChIKey:

NABAWQRCDXXOMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F

Name:

[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone

ChEMBL:

CHEMBL5189300

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).