BioLiP

PDB

BioLiP

PDB CCD ID:

Z84

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O2 S

InChI:

InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)

InChIKey:

DZVQBRGQNWDWIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4ccncc4

Name:

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea;
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-4-ylmethoxy)ethyl)thiazol-2-yl)urea

ChEMBL:

CHEMBL1738943

ZINC:

ZINC000066156894

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).