BioLiP

PDB

BioLiP

PDB CCD ID:

2KR

Number of entries in BioLiP:

Chemical formula:

C19 H17 N5 O

InChI:

InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)

InChIKey:

ZAIBUTICQXDSIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC
CACTVS 3.385	COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3
ACDLabs 12.01	n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4

Name:

N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine

ChEMBL:

CHEMBL3287662

ZINC:

ZINC000098208191

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).