BioLiP

PDB

BioLiP

PDB CCD ID:

KAO

Number of entries in BioLiP:

Chemical formula:

C26 H27 N5 O

InChI:

InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)

InChIKey:

JMQOIKOCLOMDPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)c4cccnc4
ACDLabs 12.01	O=C(Nc2ccc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C

Name:

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea

ChEMBL:

CHEMBL2425156

ZINC:

ZINC000095921129

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).