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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha4beta1 (VLA-4)' and Ligand = 'BDBM16847'   
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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16847
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1ccc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1
Show InChI InChI=1/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/s2
PDB

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair