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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ITGAV/ITGB3' and Ligand = 'BDBM50101772'   
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))
BDBM50101772
PNG
((S)-2-Chloromethanesulfonylamino-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCl |t:17|
Show InChI InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/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 Kistrin to Vitronectin receptor (alpha V beta 3) 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))
BDBM50101772
PNG
((S)-2-Chloromethanesulfonylamino-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCl |t:17|
Show InChI InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 167n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


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


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