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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'ITGAV/ITGB3' and Ligand = 'BDBM50177628'   
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))
BDBM50177628
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H26N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-27-21(28-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17H,1-5,10,12-14H2,(H,25,26)(H,29,30)/t17-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177628
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H26N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-27-21(28-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17H,1-5,10,12-14H2,(H,25,26)(H,29,30)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3


J Med Chem 53: 4332-53 (2010)


Article DOI: 10.1021/jm9018756
BindingDB Entry DOI: 10.7270/Q21R6QPF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177628
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H26N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-27-21(28-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17H,1-5,10,12-14H2,(H,25,26)(H,29,30)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.650n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair