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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 = 'BDBM50346322'   
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))
BDBM50346322
PNG
((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...)
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(-[#8])c1)-[#7]S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.440n/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))
BDBM50346322
PNG
((S)-3-(3-hydroxy-4-(4-(1,4,5,6-tetrahydropyrimidin...)
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(-[#8])c1)-[#7]S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 530n/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