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USPatent US8802864

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128366
PNG
(US8802864, 132)
Show SMILES Fc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2cnccc2c1
Show InChI InChI=1S/C26H24FN5O2/c27-22-13-19(18-3-4-21-14-28-9-7-20(21)12-18)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)17-1-2-17/h3-7,9,12-14,16-17H,1-2,8,10-11,15H2,(H,30,34)/t16-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128362
PNG
(US8802864, 42)
Show SMILES Cc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C26H27N5O2/c1-16-12-20(21-5-2-18-8-10-27-22(18)14-21)6-7-23(16)31-24(28-29-26(31)33)13-17-9-11-30(15-17)25(32)19-3-4-19/h2,5-8,10,12,14,17,19,27H,3-4,9,11,13,15H2,1H3,(H,29,33)/t17-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128359
PNG
(US8802864, 14)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3ccoc3c2)C1
Show InChI InChI=1S/C25H24N4O3/c30-24(19-2-3-19)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-7-5-17(6-8-21)20-4-1-18-10-12-32-22(18)14-20/h1,4-8,10,12,14,16,19H,2-3,9,11,13,15H2,(H,27,31)/t16-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM119133
PNG
((S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cycloprop...)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3occc3c2)C1
Show InChI InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128360
PNG
(US8802864, 23)
Show SMILES Cn1cnc2cc(ccc12)-c1ccc(cc1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O
Show InChI InChI=1S/C25H26N6O2/c1-29-15-26-21-13-19(6-9-22(21)29)17-4-7-20(8-5-17)31-23(27-28-25(31)33)12-16-10-11-30(14-16)24(32)18-2-3-18/h4-9,13,15-16,18H,2-3,10-12,14H2,1H3,(H,28,33)/t16-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128363
PNG
(US8802864, 67)
Show SMILES O=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3cc[nH]c3c2)C1
Show InChI InChI=1S/C24H23N5O2/c30-23(18-2-3-18)28-13-15(14-28)11-22-26-27-24(31)29(22)20-7-5-16(6-8-20)19-4-1-17-9-10-25-21(17)12-19/h1,4-10,12,15,18,25H,2-3,11,13-14H2,(H,27,31)
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128358
PNG
(US8802864, 7)
Show SMILES Cn1nc(C[C@@H]2CCN(C2)C(=O)C2CC2)n(-c2ccc(cc2)-c2ccc3occc3c2)c1=O
Show InChI InChI=1S/C26H26N4O3/c1-28-26(32)30(24(27-28)14-17-10-12-29(16-17)25(31)19-2-3-19)22-7-4-18(5-8-22)20-6-9-23-21(15-20)11-13-33-23/h4-9,11,13,15,17,19H,2-3,10,12,14,16H2,1H3/t17-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128365
PNG
(US8802864, 116)
Show SMILES COc1ccc(cc1)-c1ccc(c(F)c1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O
Show InChI InChI=1S/C24H25FN4O3/c1-32-19-7-4-16(5-8-19)18-6-9-21(20(25)13-18)29-22(26-27-24(29)31)12-15-10-11-28(14-15)23(30)17-2-3-17/h4-9,13,15,17H,2-3,10-12,14H2,1H3,(H,27,31)/t15-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128357
PNG
(US8802864, 4)
Show SMILES O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc(cc2)C#N)C1
Show InChI InChI=1S/C24H23N5O2/c25-14-16-1-3-18(4-2-16)19-7-9-21(10-8-19)29-22(26-27-24(29)31)13-17-11-12-28(15-17)23(30)20-5-6-20/h1-4,7-10,17,20H,5-6,11-13,15H2,(H,27,31)
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128361
PNG
(US8802864, 38)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3OCOc3c2)C1
Show InChI InChI=1S/C24H24N4O4/c29-23(17-1-2-17)27-10-9-15(13-27)11-22-25-26-24(30)28(22)19-6-3-16(4-7-19)18-5-8-20-21(12-18)32-14-31-20/h3-8,12,15,17H,1-2,9-11,13-14H2,(H,26,30)/t15-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128364
PNG
(US8802864, 95)
Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(cc1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O
Show InChI InChI=1S/C26H31N5O2/c1-29(2)16-18-3-5-20(6-4-18)21-9-11-23(12-10-21)31-24(27-28-26(31)33)15-19-13-14-30(17-19)25(32)22-7-8-22/h3-6,9-12,19,22H,7-8,13-17H2,1-2H3,(H,28,33)/t19-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128367
PNG
(US8802864, 158)
Show SMILES CC(=O)Nc1ccc(cc1)-c1ccc(c(F)c1)-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O
Show InChI InChI=1S/C25H26FN5O3/c1-15(32)27-20-7-4-17(5-8-20)19-6-9-22(21(26)13-19)31-23(28-29-25(31)34)12-16-10-11-30(14-16)24(33)18-2-3-18/h4-9,13,16,18H,2-3,10-12,14H2,1H3,(H,27,32)(H,29,34)/t16-/m0/s1
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GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%