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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ITGAV/ITGB3' and Ligand = 'BDBM50101768'   
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))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2n/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))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 7n/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