BioLiP

PDB

BioLiP

PDB CCD ID:

SC8

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl2 N5

InChI:

InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

InChIKey:

CVYWYUAQFJMLEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4
ACDLabs 10.04	Clc4cccc(c2nc1ccnn1c(c2)NCc3ccncc3)c4Cl

Name:

5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

ChEMBL:

CHEMBL403350

DrugBank:

DB08531

ZINC:

ZINC000028957172

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).