BioLiP

PDB

BioLiP

PDB CCD ID:

Z85

Number of entries in BioLiP:

Chemical formula:

C27 H31 N5 O2 S

InChI:

InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)

InChIKey:

MZGQVTBIULKWER-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4ccccc4
CACTVS 3.352	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccccc4)n3)C(C)(C)C

Name:

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

ChEMBL:

CHEMBL1738944

ZINC:

ZINC000066156896

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).