BDBM50265284 (E)-3-(4-(3-((trans)-4-methylcyclohexyloxy)phenylthio)-2,3-bis(trifluoromethyl)phenyl)-1-morpholinoprop-2-en-1-one::CHEMBL526179

SMILES: C[C@H]1CC[C@@H](CC1)Oc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1

InChI Key: InChIKey=YCBXYRIEXMXDKQ-JVIRHGSHSA-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 = 50265284   

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))	BDBM50265284 ((E)-3-(4-(3-((trans)-4-methylcyclohexyloxy)phenylt...) Show SMILES C[C@H]1CC[C@@H](CC1)Oc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:4.7,wD:1.0,(18.36,-6.91,;18.35,-8.45,;17.01,-9.21,;17.01,-10.76,;18.33,-11.53,;19.68,-10.76,;19.68,-9.22,;18.33,-13.07,;19.67,-13.84,;19.67,-15.38,;21,-16.15,;22.34,-15.38,;22.33,-13.83,;23.66,-13.05,;25,-13.82,;25,-15.36,;26.33,-16.12,;27.67,-15.35,;29,-16.11,;30.33,-15.33,;31.67,-16.09,;33,-15.32,;31.68,-17.63,;30.34,-18.4,;30.35,-19.93,;31.68,-20.7,;33.02,-19.93,;33.01,-18.38,;27.66,-13.8,;26.32,-13.04,;26.31,-11.5,;26.3,-9.96,;24.77,-11.51,;27.85,-11.49,;28.98,-13.02,;30.31,-12.23,;29.76,-14.34,;28.97,-11.47,;21,-13.07,)| Show InChI InChI=1S/C28H29F6NO3S/c1-18-5-9-20(10-6-18)38-21-3-2-4-22(17-21)39-23-11-7-19(8-12-24(36)35-13-15-37-16-14-35)25(27(29,30)31)26(23)28(32,33)34/h2-4,7-8,11-12,17-18,20H,5-6,9-10,13-16H2,1H3/b12-8+/t18-,20-	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	810	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