BioLiP

PDB

BioLiP

PDB CCD ID:

I76

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl N5 O

InChI:

InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)

InChIKey:

MGARWHQGMCYTAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6	CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N
ACDLabs 12.01	Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5

Name:

3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL2078817

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).