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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 489.4
BDBM297773
Wt: 502.5
BDBM297774
Wt: 450.4
BDBM297775

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
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 alpha5beta8


(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 50.4n/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 alpha5beta8


(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 232n/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
Integrin alpha5beta8


(Homo sapiens (Human))
BDBM297774
PNG
(US10118929, Compound A8)
Show SMILES OC(=O)CC(N1CCN(CCCCNC2=NCc3ccccc3C2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H29F3N4O3/c27-26(28,29)21-9-5-8-19(14-21)22(16-24(34)35)33-13-12-32(25(33)36)11-4-3-10-30-23-15-18-6-1-2-7-20(18)17-31-23/h1-2,5-9,14,22H,3-4,10-13,15-17H2,(H,30,31)(H,34,35)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 622n/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