BioLiP

PDB

BioLiP

PDB CCD ID:

NY8

Number of entries in BioLiP:

Chemical formula:

C31 H40 N6 O2

InChI:

InChI=1S/C31H40N6O2/c1-36(2)15-7-14-32-31-34-27-20-29(39-4)28(38-3)19-26(27)30(35-31)33-25-12-16-37(17-13-25)21-22-10-11-23-8-5-6-9-24(23)18-22/h5-6,8-11,18-20,25H,7,12-17,21H2,1-4H3,(H2,32,33,34,35)

InChIKey:

UAQFERXHHSHKOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccc5ccccc5c4)OC)OC
CACTVS 3.385	COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC

Name:

~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine

ChEMBL:

CHEMBL5178765

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).