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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ITGAV/ITGB3' and Ligand = 'BDBM50101774'   
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))
BDBM50101774
PNG
(3-Biphenyl-4-yl-3-{[5-(3-guanidino-3-oxo-propyl)-t...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H28N4O4S/c32-24(31-27-28-15-4-16-29-27)14-12-21-11-13-23(36-21)26(35)30-22(17-25(33)34)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-11,13,22H,4,12,14-17H2,(H,30,35)(H,33,34)(H2,28,29,31,32)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 69n/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))
BDBM50101774
PNG
(3-Biphenyl-4-yl-3-{[5-(3-guanidino-3-oxo-propyl)-t...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H28N4O4S/c32-24(31-27-28-15-4-16-29-27)14-12-21-11-13-23(36-21)26(35)30-22(17-25(33)34)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-11,13,22H,4,12,14-17H2,(H,30,35)(H,33,34)(H2,28,29,31,32)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.05E+4n/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