BioLiP

PDB

BioLiP

PDB CCD ID:

1AU

Number of entries in BioLiP:

Chemical formula:

C24 H25 N5 O

InChI:

InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)

InChIKey:

HJWMLCDGRWWLAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4
ACDLabs 10.04	O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C
CACTVS 3.341	CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4

Name:

1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea;
1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea

ChEMBL:

CHEMBL522387

DrugBank:

DB06882

ZINC:

ZINC000039715801

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).