BioLiP

PDB

BioLiP

PDB CCD ID:

JEK

Number of entries in BioLiP:

Chemical formula:

C25 H26 N6

InChI:

InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)

InChIKey:

OKTJXLZKXVWLTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5

Name:

5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

ChEMBL:

CHEMBL4453792

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).