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SMILES: CN(C)c1ccc(cn1)-c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C22CCCCC2)C(O)=O)cc1

InChI Key: InChIKey=PORQBGUSJHJLPQ-QHCPKHFHSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50243753   
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 alpha-4


(Homo sapiens (Human))		BDBM50243753
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES CN(C)c1ccc(cn1)-c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C22CCCCC2)C(O)=O)cc1 |r,c:28|
Show InChI InChI=1S/C31H31BrN6O3/c1-37(2)24-13-10-20(18-34-24)28-36-22-7-6-16-33-29(22)38(28)21-11-8-19(9-12-21)17-23(30(40)41)35-26-25(32)27(39)31(26)14-4-3-5-15-31/h6-13,16,18,23,35H,3-5,14-15,17H2,1-2H3,(H,40,41)/t23-/m0/s1
PDB

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Similars
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry

Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair