BioLiP

PDB

BioLiP

PDB CCD ID:

FCQ

Number of entries in BioLiP:

Chemical formula:

C22 H25 N7 S

InChI:

InChI=1S/C22H25N7S/c1-14(2)18-19-20(29-28-18)21(27-22(26-19)30-12-10-23)25-13-15-6-8-16(9-7-15)17-5-3-4-11-24-17/h3-9,11,14H,10,12-13,23H2,1-2H3,(H,28,29)(H,25,26,27)

InChIKey:

PCQPAKMJSYGXRE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1c2c(c(nc(n2)SCCN)NCc3ccc(cc3)c4ccccn4)n[nH]1
CACTVS 3.385	CC(C)c1[nH]nc2c(NCc3ccc(cc3)c4ccccn4)nc(SCCN)nc12

Name:

5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

ChEMBL:

CHEMBL4540226

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).