BioLiP

PDB

BioLiP

PDB CCD ID:

JH8

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O

InChI:

InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3

InChIKey:

WULUGQONDYDNKY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cccc4

Name:

2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide

ChEMBL:

CHEMBL4455382

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).