BioLiP

PDB

BioLiP

PDB CCD ID:

OE5

Number of entries in BioLiP:

Chemical formula:

C32 H33 N7 O2

InChI:

InChI=1S/C32H33N7O2/c1-21-10-16-25(17-11-21)38-28(18-27(37-38)32(2,3)4)36-30(40)23-14-12-22(13-15-23)19-34-31(41)26-20-35-39(29(26)33)24-8-6-5-7-9-24/h5-18,20H,19,33H2,1-4H3,(H,34,41)(H,36,40)

InChIKey:

QFGZYEFHTBOJHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5
CACTVS 3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C

Name:

5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
MCP-81

ChEMBL:

CHEMBL4441119

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).