BioLiP

PDB

BioLiP

PDB CCD ID:

C88

Number of entries in BioLiP:

Chemical formula:

C19 H24 N6 O

InChI:

InChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23)

InChIKey:

MQULVMDBNSSIMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24
ACDLabs 12.01	n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4CCNCC4)N

Name:

3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL2030558

ZINC:

ZINC000084669858

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).