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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 = 'BDBM50423689'   
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))
BDBM50423689
PNG
(CHEMBL569407)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC(F)(F)C1 |r|
Show InChI InChI=1S/C30H26Cl2F2N6O6S/c31-22-12-36-13-23(32)26(22)28(42)37-19-6-4-17(5-7-19)9-24(29(43)44)38-27(41)25-10-20(39-15-30(33,34)16-39)14-40(25)47(45,46)21-3-1-2-18(8-21)11-35/h1-8,12-13,20,24-25H,9-10,14-16H2,(H,37,42)(H,38,41)(H,43,44)/t20-,24+,25+/m1/s1
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PC cid
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Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50423689
PNG
(CHEMBL569407)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC(F)(F)C1 |r|
Show InChI InChI=1S/C30H26Cl2F2N6O6S/c31-22-12-36-13-23(32)26(22)28(42)37-19-6-4-17(5-7-19)9-24(29(43)44)38-27(41)25-10-20(39-15-30(33,34)16-39)14-40(25)47(45,46)21-3-1-2-18(8-21)11-35/h1-8,12-13,20,24-25H,9-10,14-16H2,(H,37,42)(H,38,41)(H,43,44)/t20-,24+,25+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Receptor occupancy of VLA4 in whole blood washed with buffer containing non activating Ca2+ and Mg2+ at 37 degC after 3 hrs


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair