BioLiP

PDB

BioLiP

PDB CCD ID:

PP1

Number of entries in BioLiP:

Chemical formula:

C16 H19 N5

InChI:

InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

InChIKey:

ZVPDNRVYHLRXLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
CACTVS 3.341	Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
ACDLabs 10.04	n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N

Name:

1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

ChEMBL:

CHEMBL306380

DrugBank:

DB01809

ZINC:

ZINC000002047275

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).