BioLiP

PDB

BioLiP

PDB CCD ID:

DD1

Number of entries in BioLiP:

Chemical formula:

C21 H24 F N5 O

InChI:

InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)

InChIKey:

GYKIQIOWVKCVBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc1c(cccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N)F
CACTVS 3.341	Nc1nc(N)c2c(OCC3CCN(CC3)Cc4ccccc4F)cccc2n1

Name:

5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

ChEMBL:

CHEMBL251429

DrugBank:

DB07642

ZINC:

ZINC000028971675

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).