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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha5beta6'   
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 alpha5Beta6beta8


(Homo sapiens (Human))
BDBM297773
PNG
(US10118929, Compound A1)
Show SMILES OC(=O)CC(N1CCN(CCCCNc2nc3ccccc3[nH]2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N5O3/c25-24(26,27)17-7-5-6-16(14-17)20(15-21(33)34)32-13-12-31(23(32)35)11-4-3-10-28-22-29-18-8-1-2-9-19(18)30-22/h1-2,5-9,14,20H,3-4,10-13,15H2,(H,33,34)(H2,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.130n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The optimized protocol was validated by employing reference compounds such as Cilengitide (+Vβ3/αVβ5−VN interaction) and CWHM12 ...


US Patent US10118929 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta6


(Homo sapiens (Human))
BDBM297773
PNG
(US10118929, Compound A1)
Show SMILES OC(=O)CC(N1CCN(CCCCNc2nc3ccccc3[nH]2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N5O3/c25-24(26,27)17-7-5-6-16(14-17)20(15-21(33)34)32-13-12-31(23(32)35)11-4-3-10-28-22-29-18-8-1-2-9-19(18)30-22/h1-2,5-9,14,20H,3-4,10-13,15H2,(H,33,34)(H2,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 376n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The optimized protocol was validated by employing reference compounds such as Cilengitide (+Vβ3/αVβ5−VN interaction) and CWHM12 ...


US Patent US10118929 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta6


(Homo sapiens (Human))
BDBM297775
PNG
(US10118929, Compound A10)
Show SMILES OC(=O)CC(N1CCN(CCCCNc2ccccn2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N4O3/c23-22(24,25)17-7-5-6-16(14-17)18(15-20(30)31)29-13-12-28(21(29)32)11-4-3-10-27-19-8-1-2-9-26-19/h1-2,5-9,14,18H,3-4,10-13,15H2,(H,26,27)(H,30,31)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 394n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The optimized protocol was validated by employing reference compounds such as Cilengitide (+Vβ3/αVβ5−VN interaction) and CWHM12 ...


US Patent US10118929 (2018)

More data for this
Ligand-Target Pair