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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ITGAV/ITGB3' and Ligand = 'BDBM50101771'   
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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101771
PNG
((S)-2-(Propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-...)
Show SMILES CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:21|
Show InChI InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101771
PNG
((S)-2-(Propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-...)
Show SMILES CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:21|
Show InChI InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 22n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair