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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-V/beta-3' and Ligand = 'BDBM50346321'   
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50346321
PNG
((S)-4-(N-(1-carboxy-2-(3-fluoro-4-(4-(1,4,5,6-tetr...)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.770n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at alphavbeta3 integrin receptor


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50346321
PNG
((S)-4-(N-(1-carboxy-2-(3-fluoro-4-(4-(1,4,5,6-tetr...)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)-c1ccc(-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#6]-[#7]-2)c(F)c1)-[#7]S(=O)(=O)c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 660n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair