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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 = 'BDBM50111256'   
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))
BDBM50111256
PNG
((S)-2-(2-sec-Butylamino-3,4-dioxo-cyclobut-1-enyla...)
Show SMILES CCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-11(2)27-18-19(21(31)20(18)30)29-16(23(33)34)8-12-4-6-13(7-5-12)28-22(32)17-14(24)9-26-10-15(17)25/h4-7,9-11,16,27,29H,3,8H2,1-2H3,(H,28,32)(H,33,34)/t11?,16-/m0/s1
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PC cid
PC sid
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PubMed
n/an/a 0.5n/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))
BDBM50111256
PNG
((S)-2-(2-sec-Butylamino-3,4-dioxo-cyclobut-1-enyla...)
Show SMILES CCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-11(2)27-18-19(21(31)20(18)30)29-16(23(33)34)8-12-4-6-13(7-5-12)28-22(32)17-14(24)9-26-10-15(17)25/h4-7,9-11,16,27,29H,3,8H2,1-2H3,(H,28,32)(H,33,34)/t11?,16-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 160n/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