BioLiP

PDB

BioLiP

PDB CCD ID:

KRE

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O3 S

InChI:

InChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26)

InChIKey:

WTNLXMJMLHJDKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4

Name:

~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide

ChEMBL:

CHEMBL4784430

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).