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SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC2CCOOCC2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=DHPUSOIGQDLXGK-NSOVKSMOSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50144759   
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/beta-7


(Homo sapiens (Human))		BDBM50144759
PNG
((S)-2-[((S)-1-Benzenesulfonyl-N-[1,2]dioxepan-5-yl...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC2CCOOCC2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C33H39N3O8S/c1-41-29-9-6-10-30(42-2)31(29)25-13-11-23(12-14-25)21-27(33(37)38)35-32(34-22-24-16-19-43-44-20-17-24)28-15-18-36(28)45(39,40)26-7-4-3-5-8-26/h3-14,24,27-28H,15-22H2,1-2H3,(H,34,35)(H,37,38)/t27-,28-/m0/s1
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Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand

Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair