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BDBM50157050 CHEMBL361914::[4-(1-{2-[3-Methoxy-4-(3-o-tolyl-ureido)-phenyl]-acetyl}-2,5-dihydro-1H-pyrrole-2-carbonyl)-piperazin-1-yl]-acetic acid

SMILES: COc1cc(CC(=O)N2CC=CC2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C

InChI Key: InChIKey=CBKWFBALGVYSLI-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50157050   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50157050
PNG
(CHEMBL361914 | [4-(1-{2-[3-Methoxy-4-(3-o-tolyl-ur...)
Show SMILES COc1cc(CC(=O)N2CC=CC2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C
Show InChI InChI=1S/C28H33N5O6/c1-19-6-3-4-7-21(19)29-28(38)30-22-10-9-20(16-24(22)39-2)17-25(34)33-11-5-8-23(33)27(37)32-14-12-31(13-15-32)18-26(35)36/h3-10,16,23H,11-15,17-18H2,1-2H3,(H,35,36)(H2,29,30,38)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Daiichi Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 41-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.041
BindingDB Entry DOI: 10.7270/Q23J3F7Q
More data for this
Ligand-Target Pair