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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

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50265284   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265284
PNG
((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-
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Article
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n/an/a 810n/an/an/an/an/an/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