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BDBM50124118 (E)-2-[(3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzyloxy)-phenyl]-acrylic acid::CHEMBL169095

SMILES: CC(=O)N1CSCC1C(=O)N\C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O

InChI Key: InChIKey=KSQHLJAEFQEBEB-DJKKODMXSA-N

Data: 2 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124118   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124118
PNG
((E)-2-[(3-Acetyl-thiazolidine-4-carbonyl)-amino]-3...)
Show SMILES CC(=O)N1CSCC1C(=O)N\C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H20Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-9,20H,10-12H2,1H3,(H,25,28)(H,29,30)/b19-9+
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 8.30E+4n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124118
PNG
((E)-2-[(3-Acetyl-thiazolidine-4-carbonyl)-amino]-3...)
Show SMILES CC(=O)N1CSCC1C(=O)N\C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H20Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-9,20H,10-12H2,1H3,(H,25,28)(H,29,30)/b19-9+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.40E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair