BioLiP

PDB

BioLiP

PDB CCD ID:

HKG

Number of entries in BioLiP:

Chemical formula:

C25 H25 N7 O2 S2

InChI:

InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)

InChIKey:

WITGITFYEMHCEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O
CACTVS 3.385	CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
OpenEye OEToolkits 2.0.6	Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5

Name:

1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one;
AR453588

ChEMBL:

CHEMBL4644628

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).