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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50437664'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437664
PNG
(CHEMBL2408063)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C27H39N7O5/c1-6-32(7-2)25-28-18-22(34(8-3)26(37)31(4)5)23(30-25)29-21(24(35)36)17-19-11-13-20(14-12-19)39-27(38)33-15-9-10-16-33/h11-14,18,21H,6-10,15-17H2,1-5H3,(H,35,36)(H,28,29,30)/t21-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50437664
PNG
(CHEMBL2408063)
Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r|
Show InChI InChI=1S/C27H39N7O5/c1-6-32(7-2)25-28-18-22(34(8-3)26(37)31(4)5)23(30-25)29-21(24(35)36)17-19-11-13-20(14-12-19)39-27(38)33-15-9-10-16-33/h11-14,18,21H,6-10,15-17H2,1-5H3,(H,35,36)(H,28,29,30)/t21-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.59E+3n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin


Bioorg Med Chem Lett 23: 4370-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91
More data for this
Ligand-Target Pair