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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 = 'BDBM50111243'   
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))
BDBM50111243
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h3-6,9-10,15,26,28H,2,7-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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PC cid
PC sid
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PubMed
n/an/a 1.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50111243
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h3-6,9-10,15,26,28H,2,7-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 120n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)


Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair