BioLiP

PDB

BioLiP

PDB CCD ID:

6TM

Number of entries in BioLiP:

Chemical formula:

C32 H37 Cl2 N7 O

InChI:

InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38)

InChIKey:

UYKVPOQVUKTFDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl
CACTVS 3.385	Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl

Name:

6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide;
AZ931

ChEMBL:

CHEMBL4791796

ZINC:

ZINC000584905215

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).