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SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(O)=O)c(CCC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c2)cc1

InChI Key: InChIKey=JFTKUDHNGQQNJC-ISHCHTCFSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50423845   
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-1


(Homo sapiens (Human))		BDBM50423845
PNG
(CHEMBL1934639)
Show SMILES Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(O)=O)c(CCC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c2)cc1 |r|
Show InChI InChI=1S/C50H69N7O8S/c1-34-16-15-17-35(2)47(34)56-49(63)54-38-23-20-36(21-24-38)30-45(60)53-39-25-26-41(65-32-46(61)62)37(31-39)22-27-44(59)52-29-14-10-8-6-4-3-5-7-9-13-28-51-43(58)19-12-11-18-42-48-40(33-66-42)55-50(64)57-48/h15-17,20-21,23-26,31,40,42,48H,3-14,18-19,22,27-30,32-33H2,1-2H3,(H,51,58)(H,52,59)(H,53,60)(H,61,62)(H2,54,56,63)(H2,55,57,64)/t40-,42-,48-/m0/s1
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PC cid
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Article
PubMed
n/an/a 1.41E+4n/an/an/an/an/an/a



Universit£ catholique de Louvain (UCL)

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis

Bioorg Med Chem Lett 22: 586-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.078
BindingDB Entry DOI: 10.7270/Q22808WZ
More data for this
Ligand-Target Pair