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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 452.4
BDBM232923
Wt: 440.3
BDBM232924
Wt: 480.4
BDBM232925
Wt: 480.4
BDBM232926
Wt: 394.3
BDBM232927
Wt: 394.3
BDBM232928
Wt: 384.4
BDBM232929
Wt: 367.3
BDBM232930
Wt: 396.3
BDBM232931

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

Found 11 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
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232928
PNG
(US9346839, 9)
Show SMILES COc1ccc2nc(N[C@@H](c3ccccc3O)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H19N2O5PS/c1-22-11-8-9-13-15(10-11)26-17(18-13)19-16(25(21,23-2)24-3)12-6-4-5-7-14(12)20/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
2.00E+3 -32.5 7.20E+3 264n/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232926
PNG
(US9346839, 7)
Show SMILES CCOP(=O)(OCC)[C@@H](Nc1nc2ccc(OC)cc2s1)c1ccc(O)c(c1)C(=O)OC
Show InChI InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-10-17(24)15(11-13)20(25)28-4)23-21-22-16-9-8-14(27-3)12-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
2.80E+3 -31.7 9.90E+3 256n/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232923
PNG
(US9346839, 4)
Show SMILES COC(=O)c1cc(ccc1O)[C@H](Nc1nc2ccc(OC)cc2s1)P(=O)(OC)OC
Show InChI InChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
5.50E+3 -30.0 1.96E+4 496n/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232930
PNG
(US9346839, 11)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc[nH]3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C15H18N3O4PS/c1-20-10-6-7-11-13(9-10)24-15(17-11)18-14(12-5-4-8-16-12)23(19,21-2)22-3/h4-9,14,16H,1-3H3,(H,17,18)/t14-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
9.60E+3 -28.6 3.41E+4 380n/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232927
PNG
(US9346839, 8)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc(O)cc3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H19N2O5PS/c1-22-13-8-9-14-15(10-13)26-17(18-14)19-16(25(21,23-2)24-3)11-4-6-12(20)7-5-11/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
1.49E+4 -27.5 5.27E+4 291n/an/an/a7.425



University of Kansas

US Patent


Assay Description
The interactions between compounds and ABAD were performed using the dual flow cell BIACORE 3000 instrument. Surface Plasmon Resonance (SPR) studies ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232929
PNG
(US9346839, 10)
Show SMILES COc1ccc2nc(N[C@@H](c3cccs3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C15H17N2O4PS2/c1-19-10-6-7-11-13(9-10)24-15(16-11)17-14(12-5-4-8-23-12)22(18,20-2)21-3/h4-9,14H,1-3H3,(H,16,17)/t14-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
3.40E+4 -25.5 1.25E+5n/an/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232925
PNG
(US9346839, 6)
Show SMILES CCOP(=O)(OCC)[C@@H](Nc1nc2cc(OC)ccc2s1)c1ccc(O)c(c1)C(=O)OC
Show InChI InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-9-17(24)15(11-13)20(25)28-4)23-21-22-16-12-14(27-3)8-10-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
4.49E+4 -24.8 1.65E+5n/an/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232927
PNG
(US9346839, 8)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc(O)cc3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H19N2O5PS/c1-22-13-8-9-14-15(10-13)26-17(18-14)19-16(25(21,23-2)24-3)11-4-6-12(20)7-5-11/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
7.06E+4 -23.7 2.59E+5n/an/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232924
PNG
(US9346839, 5)
Show SMILES COC(=O)c1cc(ccc1O)[C@H](Nc1nc2cc(F)ccc2s1)P(=O)(OC)OC
Show InChI InChI=1S/C18H18FN2O6PS/c1-25-17(23)12-8-10(4-6-14(12)22)16(28(24,26-2)27-3)21-18-20-13-9-11(19)5-7-15(13)29-18/h4-9,16,22H,1-3H3,(H,20,21)/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
9.11E+4 -23.1 3.35E+5 954n/an/an/a7.325



University of Kansas

US Patent


Assay Description
The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232923
PNG
(US9346839, 4)
Show SMILES COC(=O)c1cc(ccc1O)[C@H](Nc1nc2ccc(OC)cc2s1)P(=O)(OC)OC
Show InChI InChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
9.66E+4 -22.9 3.41E+5 496n/an/an/a7.425



University of Kansas

US Patent


Assay Description
The interactions between compounds and ABAD were performed using the dual flow cell BIACORE 3000 instrument. Surface Plasmon Resonance (SPR) studies ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair
Amyloid Binding Alcohol Dehydrogenase


(Homo sapiens (Human))
BDBM232931
PNG
(US9346839, 15)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc(F)cc3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H18FN2O4PS/c1-22-13-8-9-14-15(10-13)26-17(19-14)20-16(25(21,23-2)24-3)11-4-6-12(18)7-5-11/h4-10,16H,1-3H3,(H,19,20)/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
3.56E+5 -19.7 1.26E+6 264n/an/an/a7.425



University of Kansas

US Patent


Assay Description
The interactions between compounds and ABAD were performed using the dual flow cell BIACORE 3000 instrument. Surface Plasmon Resonance (SPR) studies ...


US Patent US9346839 (2016)


BindingDB Entry DOI: 10.7270/Q2J1022N
More data for this
Ligand-Target Pair