BioLiP

PDB

BioLiP

PDB CCD ID:

QX1

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O2

InChI:

InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)

InChIKey:

ZVVQDNWRXSSQDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
ACDLabs 12.01	c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5

Name:

3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine

ChEMBL:

CHEMBL4638840

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).