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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-V/beta-6' and Ligand = 'BDBM50464097'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50464097
PNG
(CHEMBL4237868)
Show SMILES Cc1nc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C28H36N6O2/c1-19-30-20(2)34(32-19)26-7-3-5-23(15-26)24(16-27(35)36)18-33-14-12-21(17-33)8-10-25-11-9-22-6-4-13-29-28(22)31-25/h3,5,7,9,11,15,21,24H,4,6,8,10,12-14,16-18H2,1-2H3,(H,29,31)(H,35,36)/t21-,24-/m1/s1
PDB

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
 0.0631n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay

J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50464097
PNG
(CHEMBL4237868)
Show SMILES Cc1nc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C28H36N6O2/c1-19-30-20(2)34(32-19)26-7-3-5-23(15-26)24(16-27(35)36)18-33-14-12-21(17-33)8-10-25-11-9-22-6-4-13-29-28(22)31-25/h3,5,7,9,11,15,21,24H,4,6,8,10,12-14,16-18H2,1-2H3,(H,29,31)(H,35,36)/t21-,24-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BC...

J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair