BioLiP

PDB

BioLiP

PDB CCD ID:

LX9

Number of entries in BioLiP:

Chemical formula:

C26 H21 N5 O

InChI:

InChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32)

InChIKey:

ZTKOUSVWVUFWQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)n2cc(c(n2)N)c3ccc4c(c3)CCNC4=O)c5ccc6cc[nH]c6c5
CACTVS 3.352	Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5

Name:

6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one

ChEMBL:

CHEMBL597839

ZINC:

ZINC000044460344

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).