BioLiP

PDB

BioLiP

PDB CCD ID:

D5P

Number of entries in BioLiP:

Chemical formula:

C21 H24 N8 S

InChI:

InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)

InChIKey:

MJACTWDJXKRKAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN
CACTVS 3.385	NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1

Name:

5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine;
5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine

ChEMBL:

CHEMBL5194202

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).