BDBM50263710 (trans)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenylthio)phenylamino)methyl)cyclohexanecarboxylic acid::CHEMBL450871

SMILES: OC(=O)[C@H]1CC[C@H](CNc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1

InChI Key: InChIKey=DMEDNZSJTBCBCR-QFBLVHQRSA-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 = 50263710   

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))	BDBM50263710 ((trans)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-eny...) Show SMILES OC(=O)[C@H]1CC[C@H](CNc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wU:3.2,wD:6.6,(-6.67,1.89,;-6.66,.35,;-7.99,-.43,;-5.32,-.42,;-3.99,.35,;-2.66,-.41,;-2.66,-1.95,;-1.32,-2.71,;-1.31,-4.25,;.02,-5.02,;.02,-6.57,;1.35,-7.34,;2.69,-6.57,;2.68,-5.02,;4.02,-4.24,;5.35,-5.01,;5.35,-6.54,;6.69,-7.31,;8.02,-6.53,;9.36,-7.29,;10.69,-6.52,;12.03,-7.28,;12.04,-8.82,;13.35,-6.5,;14.69,-7.27,;16.02,-6.5,;16.01,-4.96,;14.68,-4.19,;13.34,-4.97,;8,-4.99,;6.67,-4.23,;6.66,-2.69,;6.65,-1.14,;5.12,-2.7,;8.2,-2.68,;9.49,-4.58,;10.97,-4.18,;9.08,-3.1,;9.89,-6.07,;1.35,-4.25,;-3.98,-2.73,;-5.32,-1.96,)| Show InChI InChI=1S/C29H30F6N2O4S/c30-28(31,32)25-19(9-11-24(38)37-12-14-41-15-13-37)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)36-17-18-4-6-20(7-5-18)27(39)40/h1-3,8-11,16,18,20,36H,4-7,12-15,17H2,(H,39,40)/b11-9+/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	1.40	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: 5249-51 (2008) Article DOI: 10.1016/j.bmcl.2008.08.061 BindingDB Entry DOI: 10.7270/Q2CV4HK0
					More data for this Ligand-Target Pair