BioLiP

PDB

BioLiP

PDB CCD ID:

ZD6

Number of entries in BioLiP:

Chemical formula:

C22 H24 Br F N4 O2

InChI:

InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

InChIKey:

UHTHHESEBZOYNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
OpenEye OEToolkits 2.0.6	CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br

Name:

Vandetanib;
ZD6474

ChEMBL:

CHEMBL24828

DrugBank:

DB05294

ZINC:

ZINC000053683345

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).