BioLiP

PDB

BioLiP

PDB CCD ID:

ZIG

Number of entries in BioLiP:

Chemical formula:

C25 H17 F2 N5 O3 S

InChI:

InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

InChIKey:

CGBJSGAELGCMKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3
OpenEye OEToolkits 1.7.0	COc1c(cc(cn1)c2ccc3c(c2)c(ccn3)c4ccnnc4)NS(=O)(=O)c5ccc(cc5F)F

Name:

2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide

ChEMBL:

CHEMBL1236962

DrugBank:

DB12703

ZINC:

ZINC000043208634

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).