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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 = 'BDBM16845'   
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))
BDBM16845
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccsc1
Show InChI InChI=1/C29H28Cl2N4O5S/c30-21-13-32-14-22(31)25(21)27(37)33-19-5-1-16(2-6-19)11-23(29(39)40)34-28(38)26-18-3-7-20(8-4-18)35(26)24(36)12-17-9-10-41-15-17/h1-2,5-6,9-10,13-15,18,20,23,26H,3-4,7-8,11-12H2,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/s2
PDB

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/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