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BDBM50107174 1-{3-[4-(2-Methoxy-phenylsulfanyl)-2,3-bis-trifluoromethyl-phenyl]-acryloyl}-piperidine-4-carboxylic acid::CHEMBL336789

SMILES: COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=SVJJYZFYKBOVBA-VQHVLOKHSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50107174   
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))
BDBM50107174
PNG
(1-{3-[4-(2-Methoxy-phenylsulfanyl)-2,3-bis-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H21F6NO4S/c1-35-16-4-2-3-5-17(16)36-18-8-6-14(20(23(25,26)27)21(18)24(28,29)30)7-9-19(32)31-12-10-15(11-13-31)22(33)34/h2-9,15H,10-13H2,1H3,(H,33,34)/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 5n/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(4-6)


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))
BDBM50107174
PNG
(1-{3-[4-(2-Methoxy-phenylsulfanyl)-2,3-bis-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H21F6NO4S/c1-35-16-4-2-3-5-17(16)36-18-8-6-14(20(23(25,26)27)21(18)24(28,29)30)7-9-19(32)31-12-10-15(11-13-31)22(33)34/h2-9,15H,10-13H2,1H3,(H,33,34)/b9-7+
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.100n/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(2-8)


J Med Chem 44: 4393-403 (2001)


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