BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9A

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O

InChI:

InChI=1S/C19H19N5O/c1-24-18-16(10-21-24)15(7-17(23-18)11-2-3-11)19(25)22-14-5-4-12-8-20-9-13(12)6-14/h4-7,10-11,20H,2-3,8-9H2,1H3,(H,22,25)

InChIKey:

LNYJGWJCZZHSQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc2c1nc(cc2C(=O)Nc3ccc4CNCc4c3)C5CC5
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cc(nc2c1cnn2C)C1CC1
OpenEye OEToolkits 3.1.0.0	Cn1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)CNC5

Name:

6-cyclopropyl-N-(2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

ChEMBL:

CHEMBL5598863

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).