BDBM50265285 (cis)-4-(2-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenylthio)phenoxy)cyclohexanecarboxylic acid::CHEMBL502512

SMILES: OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=DZYZAGBAGWPMOE-FWRMUUDVSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50265285   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-L/beta-2 (LFA-1) (Homo sapiens (Human))	BDBM50265285 ((cis)-4-(2-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-...) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F |r,wU:6.9,3.2,(-5.15,-20.16,;-5.15,-21.7,;-6.48,-22.47,;-3.81,-22.48,;-3.81,-24.02,;-2.47,-24.79,;-1.13,-24.02,;-1.14,-22.47,;-2.47,-21.71,;.2,-24.79,;.21,-26.33,;-1.12,-27.1,;-1.12,-28.64,;.21,-29.41,;1.55,-28.64,;1.54,-27.09,;2.87,-26.32,;4.21,-27.08,;4.21,-28.62,;5.54,-29.38,;6.88,-28.61,;8.21,-29.37,;9.54,-28.59,;10.88,-29.36,;12.21,-28.58,;10.89,-30.9,;9.55,-31.66,;9.56,-33.19,;10.89,-33.97,;12.23,-33.19,;12.22,-31.65,;6.87,-27.06,;5.53,-26.3,;5.52,-24.76,;5.51,-23.22,;3.98,-24.77,;7.06,-24.75,;8.19,-26.28,;9.52,-25.5,;8.97,-27.61,;8.18,-24.73,)| Show InChI InChI=1S/C28H27F6NO5S/c29-27(30,31)24-17(8-12-23(36)35-13-15-39-16-14-35)7-11-22(25(24)28(32,33)34)41-21-4-2-1-3-20(21)40-19-9-5-18(6-10-19)26(37)38/h1-4,7-8,11-12,18-19H,5-6,9-10,13-16H2,(H,37,38)/b12-8+/t18-,19+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method				Bioorg Med Chem Lett 18: 5245-8 (2008) Article DOI: 10.1016/j.bmcl.2008.08.062 BindingDB Entry DOI: 10.7270/Q23B5ZZ1
					More data for this Ligand-Target Pair