BioLiP

PDB

BioLiP

PDB CCD ID:

XX4

Number of entries in BioLiP:

Chemical formula:

C25 H30 N4 O2

InChI:

InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)

InChIKey:

KTRFBFMYAJOXLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4
ACDLabs 10.04	O=C(c2ccc1N=C(N(Cc1c2)CCC(=O)N(C)C3CCCCC3)N)c4ccccc4

Name:

3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE

ChEMBL:

CHEMBL244342

DrugBank:

DB08749

ZINC:

ZINC000010339589

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).