BioLiP

PDB

BioLiP

PDB CCD ID:

CJ5

Number of entries in BioLiP:

Chemical formula:

C26 H25 F3 N8 O

InChI:

InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)

InChIKey:

GBMIFBVLJSCVJT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4cc([nH]n4)C5CCCC5)C(F)(F)F
CACTVS 3.370	FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1

Name:

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

ChEMBL:

CHEMBL4756194

ZINC:

ZINC000098208745

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).