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BDBM17901 4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]amino}-3-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid::benzoic acid derivative, 12b

SMILES: COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Br

InChI Key: InChIKey=XFVTZTQCGZVSDX-YLBUIOQXNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 17901   
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
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17901
PNG
(4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...)
Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Br
Show InChI InChI=1/C28H27BrFN3O6/c1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t19-,20-/s2
PDB

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PC cid
PC sid
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Patents


Similars

Article
PubMed
n/an/a 1.60n/an/an/an/a7.522



Daiichi Pharmaceutical



Assay Description
The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...


Bioorg Med Chem 15: 1679-93 (2007)


Article DOI: 10.1016/j.bmc.2006.12.006
BindingDB Entry DOI: 10.7270/Q23N21NS
More data for this
Ligand-Target Pair