BioLiP

PDB

BioLiP

PDB CCD ID:

MEK

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 I N2 O5

InChI:

InChI=1S/C18H18F3IN2O5/c19-13-8-11(22)1-2-14(13)23-17-12(18(27)24-29-6-4-26)7-10(9-28-5-3-25)15(20)16(17)21/h1-2,7-8,23,25-26H,3-6,9H2,(H,24,27)

InChIKey:

PVBOBALIHWFPSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO
CACTVS 3.341	OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
ACDLabs 10.04	O=C(NOCCO)c1c(c(F)c(F)c(c1)COCCO)Nc2ccc(I)cc2F

Name:

3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide

ChEMBL:

CHEMBL464238

ZINC:

ZINC000039148487

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).