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BDBM50107162 3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-2-trifluoromethyl-phenyl]-1-morpholin-4-yl-propenone::CHEMBL423725

SMILES: COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1Cl)C(F)(F)F

InChI Key: InChIKey=PEMCDDOYUUHYRN-VQHVLOKHSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50107162   
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))
BDBM50107162
PNG
(3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-2-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H19ClF3NO3S/c1-28-15-4-2-3-5-16(15)30-17-8-6-14(19(20(17)22)21(23,24)25)7-9-18(27)26-10-12-29-13-11-26/h2-9H,10-13H2,1H3/b9-7+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-10)


J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50107162
PNG
(3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-2-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H19ClF3NO3S/c1-28-15-4-2-3-5-16(15)30-17-8-6-14(19(20(17)22)21(23,24)25)7-9-18(27)26-10-12-29-13-11-26/h2-9H,10-13H2,1H3/b9-7+
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-10)


J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair