BioLiP

PDB

BioLiP

PDB CCD ID:

67U

Number of entries in BioLiP:

Chemical formula:

C13 H14 Br N5

InChI:

InChI=1S/C13H14BrN5/c1-7(2)11-9(6-19(3)18-11)12-16-10-4-8(14)5-15-13(10)17-12/h4-7H,1-3H3,(H,15,16,17)

InChIKey:

XYHWYOLLASBNRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2
OpenEye OEToolkits 2.0.4	CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br
ACDLabs 12.01	CC(C)c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3

Name:

6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

ChEMBL:

CHEMBL3613594

ZINC:

ZINC000048264268

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).