BioLiP

PDB

BioLiP

PDB CCD ID:

RJZ

Number of entries in BioLiP:

Chemical formula:

C19 H18 Br N7 O

InChI:

InChI=1S/C19H18BrN7O/c1-11-23-14-6-5-13(12-9-16(21)26-17(22)10-12)24-19(14)27(11)7-8-28-18-4-2-3-15(20)25-18/h2-6,9-10H,7-8H2,1H3,(H4,21,22,26)

InChIKey:

IOUKAQLHORTKRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2ccc(nc2n1CCOc3cccc(n3)Br)c4cc(nc(c4)N)N
CACTVS 3.385	Cc1nc2ccc(nc2n1CCOc3cccc(Br)n3)c4cc(N)nc(N)c4

Name:

4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChEMBL:

CHEMBL5089171

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).