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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Fibronectin receptor beta/Integrin alpha-4' and Ligand = 'BDBM50116998'   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116998
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
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PubMed
n/an/a 0.290n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116998
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 62n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)


Bioorg Med Chem Lett 12: 2475-8 (2002)


BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair