BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWV

Number of entries in BioLiP:

Chemical formula:

C31 H33 F N6 O3

InChI:

InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)

InChIKey:

LNMRSSIMGCDUTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OCCn1ncc2cc(ccc21)Oc1ccc(F)cc1CNC(=O)Nc1cc(nn1c1ccc(C)cc1)C(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F
CACTVS 3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)(C)C

Name:

Pexmetinib;
N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea

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).