BioLiP

PDB

BioLiP

PDB CCD ID:

BK3

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6

InChI:

InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)

InChIKey:

MMRLNUFECMEMSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.370	Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
ACDLabs 12.01	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N

Name:

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

ChEMBL:

CHEMBL1231372

ZINC:

ZINC000058655566

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).