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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 454.5
BDBM50124415
Wt: 454.5
BDBM50119580
Wt: 466.5
BDBM50119581
Wt: 469.5
BDBM50119582
Wt: 455.5
BDBM268661
Wt: 456.5
BDBM269266
Wt: 452.5
BDBM269279
Wt: 466.5
BDBM269280
Wt: 452.5
BDBM269282
Wt: 466.5
BDBM269283
Wt: 469.5
BDBM269284
Wt: 466.5
BDBM269286
Wt: 467.5
BDBM269297
Wt: 460.5
BDBM269307
Wt: 458.5
BDBM269317
Displayed 1 to 15 (of 69 total )  |  Next  |  Last  >>

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

Found 37 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
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50124415
PNG
(CHEMBL3623462 | US9718813, Compound 65)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-13-14-31(16-18)26(33)21-11-12-21)25(30-28)20-9-7-19(8-10-20)23-15-29-24-6-4-3-5-22(23)24/h3-10,15,18,21,29H,11-14,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase KR domain (unknown origin)


Bioorg Med Chem Lett 25: 4363-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.087
BindingDB Entry DOI: 10.7270/Q2057HR2
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50119580
PNG
(CHEMBL3617741 | US9718813, Compound 1)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1
PDB
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US Patent
n/an/a 47.9n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50119580
PNG
(CHEMBL3617741 | US9718813, Compound 1)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay


ACS Med Chem Lett 6: 838-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00275
BindingDB Entry DOI: 10.7270/Q24B334G
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50119581
PNG
(CHEMBL3617742 | US9718813, Compound 23)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccnc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-15-32(17-19)27(34)23-10-11-23)26(31-29)22-8-5-20(6-9-22)24-12-7-21-4-3-14-30-25(21)16-24/h3-9,12,14,16,19,23H,10-11,13,15,17-18H2,1-2H3/t19-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay


ACS Med Chem Lett 6: 838-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00275
BindingDB Entry DOI: 10.7270/Q24B334G
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50119581
PNG
(CHEMBL3617742 | US9718813, Compound 23)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccnc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-15-32(17-19)27(34)23-10-11-23)26(31-29)22-8-5-20(6-9-22)24-12-7-21-4-3-14-30-25(21)16-24/h3-9,12,14,16,19,23H,10-11,13,15,17-18H2,1-2H3/t19-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase keto-reductase domain (unknown origin)


ACS Med Chem Lett 6: 838-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00275
BindingDB Entry DOI: 10.7270/Q24B334G
More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM50119581
PNG
(CHEMBL3617742 | US9718813, Compound 23)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccnc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-15-32(17-19)27(34)23-10-11-23)26(31-29)22-8-5-20(6-9-22)24-12-7-21-4-3-14-30-25(21)16-24/h3-9,12,14,16,19,23H,10-11,13,15,17-18H2,1-2H3/t19-/m1/s1
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US Patent
n/an/a 56.2n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50119581
PNG
(CHEMBL3617742 | US9718813, Compound 23)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccnc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-15-32(17-19)27(34)23-10-11-23)26(31-29)22-8-5-20(6-9-22)24-12-7-21-4-3-14-30-25(21)16-24/h3-9,12,14,16,19,23H,10-11,13,15,17-18H2,1-2H3/t19-/m1/s1
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n/an/a 56.2n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269283
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cnccc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-12-14-32(17-19)27(34)22-7-8-22)26(31-29)21-5-3-20(4-6-21)23-9-10-25-16-30-13-11-24(25)15-23/h3-6,9-11,13,15-16,19,22H,7-8,12,14,17-18H2,1-2H3/t19-/m1/s1
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n/an/a 58.9n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269283
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cnccc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-12-14-32(17-19)27(34)22-7-8-22)26(31-29)21-5-3-20(4-6-21)23-9-10-25-16-30-13-11-24(25)15-23/h3-6,9-11,13,15-16,19,22H,7-8,12,14,17-18H2,1-2H3/t19-/m1/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 72.4n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM268661
PNG
((R)-2-(4-(benzofuran-5-yl)phenyl)-1-((1-(cycloprop...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2occc2c1
Show InChI InChI=1S/C28H29N3O3/c1-28(2)27(33)31(17-18-11-13-30(16-18)26(32)21-7-8-21)25(29-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)12-14-34-24/h3-6,9-10,12,14-15,18,21H,7-8,11,13,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 81.3n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269284
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C29H28FN3O2/c1-29(2)28(35)33(17-18-15-32(16-18)27(34)21-7-8-21)26(31-29)20-5-3-19(4-6-20)22-9-10-24-14-25(30)12-11-23(24)13-22/h3-6,9-14,18,21H,7-8,15-17H2,1-2H3
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n/an/a 95.5n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM50119580
PNG
(CHEMBL3617741 | US9718813, Compound 1)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1
UniProtKB/SwissProt

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US Patent
n/an/a 138n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50119580
PNG
(CHEMBL3617741 | US9718813, Compound 1)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 138n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase keto-reductase domain (unknown origin)


ACS Med Chem Lett 6: 838-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00275
BindingDB Entry DOI: 10.7270/Q24B334G
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50119582
PNG
(CHEMBL3617743 | US9718813, Compound 40)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccc(F)c2c1
Show InChI InChI=1S/C29H28FN3O2/c1-29(2)28(35)33(17-18-15-32(16-18)27(34)22-11-12-22)26(31-29)21-9-6-19(7-10-21)23-13-8-20-4-3-5-25(30)24(20)14-23/h3-10,13-14,18,22H,11-12,15-17H2,1-2H3
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n/an/a 178n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay


ACS Med Chem Lett 6: 838-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00275
BindingDB Entry DOI: 10.7270/Q24B334G
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50119582
PNG
(CHEMBL3617743 | US9718813, Compound 40)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccc(F)c2c1
Show InChI InChI=1S/C29H28FN3O2/c1-29(2)28(35)33(17-18-15-32(16-18)27(34)22-11-12-22)26(31-29)21-9-6-19(7-10-21)23-13-8-20-4-3-5-25(30)24(20)14-23/h3-10,13-14,18,22H,11-12,15-17H2,1-2H3
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US Patent
n/an/a 178n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269282
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cnccc2c1
Show InChI InChI=1S/C28H28N4O2/c1-28(2)27(34)32(17-18-15-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-14-29-12-11-23(24)13-22/h3-6,9-14,18,21H,7-8,15-17H2,1-2H3
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n/an/a 191n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269286
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1cccc2ncccc12
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-14-16-32(17-19)27(34)22-12-13-22)26(31-29)21-10-8-20(9-11-21)23-5-3-7-25-24(23)6-4-15-30-25/h3-11,15,19,22H,12-14,16-18H2,1-2H3/t19-/m1/s1
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n/an/a 191n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269317
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1F)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C27H27FN4O2/c1-27(2)26(34)32(15-16-13-31(14-16)25(33)17-7-8-17)24(30-27)20-10-9-18(11-22(20)28)21-12-29-23-6-4-3-5-19(21)23/h3-6,9-12,16-17,29H,7-8,13-15H2,1-2H3
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n/an/a 204n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269279
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccnc2c1
Show InChI InChI=1S/C28H28N4O2/c1-28(2)27(34)32(17-18-15-31(16-18)26(33)22-10-11-22)25(30-28)21-8-5-19(6-9-21)23-12-7-20-4-3-13-29-24(20)14-23/h3-9,12-14,18,22H,10-11,15-17H2,1-2H3
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n/an/a 204n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269297
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cncnc2c1
Show InChI InChI=1S/C28H29N5O2/c1-28(2)27(35)33(16-18-11-12-32(15-18)26(34)21-7-8-21)25(31-28)20-5-3-19(4-6-20)22-9-10-23-14-29-17-30-24(23)13-22/h3-6,9-10,13-14,17-18,21H,7-8,11-12,15-16H2,1-2H3/t18-/m1/s1
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n/an/a 224n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50124415
PNG
(CHEMBL3623462 | US9718813, Compound 65)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-13-14-31(16-18)26(33)21-11-12-21)25(30-28)20-9-7-19(8-10-20)23-15-29-24-6-4-3-5-22(23)24/h3-10,15,18,21,29H,11-14,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 229n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269284
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C29H28FN3O2/c1-29(2)28(35)33(17-18-15-32(16-18)27(34)21-7-8-21)26(31-29)20-5-3-19(4-6-20)22-9-10-24-14-25(30)12-11-23(24)13-22/h3-6,9-14,18,21H,7-8,15-17H2,1-2H3
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n/an/a 240n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM50119582
PNG
(CHEMBL3617743 | US9718813, Compound 40)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccc(F)c2c1
Show InChI InChI=1S/C29H28FN3O2/c1-29(2)28(35)33(17-18-15-32(16-18)27(34)22-11-12-22)26(31-29)21-9-6-19(7-10-21)23-13-8-20-4-3-5-25(30)24(20)14-23/h3-10,13-14,18,22H,11-12,15-17H2,1-2H3
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n/an/a 347n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50119582
PNG
(CHEMBL3617743 | US9718813, Compound 40)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccc(F)c2c1
Show InChI InChI=1S/C29H28FN3O2/c1-29(2)28(35)33(17-18-15-32(16-18)27(34)22-11-12-22)26(31-29)21-9-6-19(7-10-21)23-13-8-20-4-3-5-25(30)24(20)14-23/h3-10,13-14,18,22H,11-12,15-17H2,1-2H3
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n/an/a 347n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase keto-reductase domain (unknown origin)


ACS Med Chem Lett 6: 838-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00275
BindingDB Entry DOI: 10.7270/Q24B334G
More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269279
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cccnc2c1
Show InChI InChI=1S/C28H28N4O2/c1-28(2)27(34)32(17-18-15-31(16-18)26(33)22-10-11-22)25(30-28)21-8-5-19(6-9-21)23-12-7-20-4-3-13-29-24(20)14-23/h3-9,12-14,18,22H,10-11,15-17H2,1-2H3
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n/an/a 355n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269282
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cnccc2c1
Show InChI InChI=1S/C28H28N4O2/c1-28(2)27(34)32(17-18-15-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-14-29-12-11-23(24)13-22/h3-6,9-14,18,21H,7-8,15-17H2,1-2H3
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n/an/a 389n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269286
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1cccc2ncccc12
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-14-16-32(17-19)27(34)22-12-13-22)26(31-29)21-10-8-20(9-11-21)23-5-3-7-25-24(23)6-4-15-30-25/h3-11,15,19,22H,12-14,16-18H2,1-2H3/t19-/m1/s1
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n/an/a 468n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM268661
PNG
((R)-2-(4-(benzofuran-5-yl)phenyl)-1-((1-(cycloprop...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2occc2c1
Show InChI InChI=1S/C28H29N3O3/c1-28(2)27(33)31(17-18-11-13-30(16-18)26(32)21-7-8-21)25(29-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)12-14-34-24/h3-6,9-10,12,14-15,18,21H,7-8,11,13,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 468n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269297
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1ccc2cncnc2c1
Show InChI InChI=1S/C28H29N5O2/c1-28(2)27(35)33(16-18-11-12-32(15-18)26(34)21-7-8-21)25(31-28)20-5-3-19(4-6-20)22-9-10-23-14-29-17-30-24(23)13-22/h3-6,9-10,13-14,17-18,21H,7-8,11-12,15-16H2,1-2H3/t18-/m1/s1
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n/an/a 479n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269317
PNG
(1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1F)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C27H27FN4O2/c1-27(2)26(34)32(15-16-13-31(14-16)25(33)17-7-8-17)24(30-27)20-10-9-18(11-22(20)28)21-12-29-23-6-4-3-5-19(21)23/h3-6,9-12,16-17,29H,7-8,13-15H2,1-2H3
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n/an/a 550n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269307
PNG
(2-(4-(benzo[d]oxazol-2-yl)-2-fluorophenyl)-1-((1-(...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1F)-c1nc2ccccc2o1
Show InChI InChI=1S/C26H25FN4O3/c1-26(2)25(33)31(14-15-12-30(13-15)24(32)16-7-8-16)22(29-26)18-10-9-17(11-19(18)27)23-28-20-5-3-4-6-21(20)34-23/h3-6,9-11,15-16H,7-8,12-14H2,1-2H3
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n/an/a 562n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269266
PNG
((R)-2-(4-(benzo[d]oxazol-2-yl)phenyl)-1-((1-(cyclo...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1nc2ccccc2o1
Show InChI InChI=1S/C27H28N4O3/c1-27(2)26(33)31(16-17-13-14-30(15-17)25(32)20-11-12-20)23(29-27)18-7-9-19(10-8-18)24-28-21-5-3-4-6-22(21)34-24/h3-10,17,20H,11-16H2,1-2H3/t17-/m1/s1
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n/an/a 631n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269280
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-14-32(17-19)27(34)22-11-12-22)26(31-29)21-9-7-20(8-10-21)24-15-23-5-3-4-6-25(23)30-16-24/h3-10,15-16,19,22H,11-14,17-18H2,1-2H3/t19-/m1/s1
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n/an/a 676n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM269280
PNG
((R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)me...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-14-32(17-19)27(34)22-11-12-22)26(31-29)21-9-7-20(8-10-21)24-15-23-5-3-4-6-25(23)30-16-24/h3-10,15-16,19,22H,11-14,17-18H2,1-2H3/t19-/m1/s1
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n/an/a 708n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM50124415
PNG
(CHEMBL3623462 | US9718813, Compound 65)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-13-14-31(16-18)26(33)21-11-12-21)25(30-28)20-9-7-19(8-10-20)23-15-29-24-6-4-3-5-22(23)24/h3-10,15,18,21,29H,11-14,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 724n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269307
PNG
(2-(4-(benzo[d]oxazol-2-yl)-2-fluorophenyl)-1-((1-(...)
Show SMILES CC1(C)N=C(N(CC2CN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1F)-c1nc2ccccc2o1
Show InChI InChI=1S/C26H25FN4O3/c1-26(2)25(33)31(14-15-12-30(13-15)24(32)16-7-8-16)22(29-26)18-10-9-17(11-19(18)27)23-28-20-5-3-4-6-21(20)34-23/h3-6,9-11,15-16H,7-8,12-14H2,1-2H3
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n/an/a 1.70E+3n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair
1,5-anhydro-D-fructose reductase


(Homo sapiens (Human))
BDBM269266
PNG
((R)-2-(4-(benzo[d]oxazol-2-yl)phenyl)-1-((1-(cyclo...)
Show SMILES CC1(C)N=C(N(C[C@@H]2CCN(C2)C(=O)C2CC2)C1=O)c1ccc(cc1)-c1nc2ccccc2o1
Show InChI InChI=1S/C27H28N4O3/c1-27(2)26(33)31(16-17-13-14-30(15-17)25(32)20-11-12-20)23(29-27)18-7-9-19(10-8-18)24-28-21-5-3-4-6-22(21)34-24/h3-10,17,20H,11-16H2,1-2H3/t17-/m1/s1
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n/an/a 3.89E+3n/an/an/an/a7.525



Janssen Pharmaceutica NV

US Patent


Assay Description
10 μL assay buffer (100 mM KH2PO4 pH 7.5) was added to a 384-well clear plate (costar 3702). 0.3 μL compound (at concentrations of 30 μ...


US Patent US9718813 (2017)

More data for this
Ligand-Target Pair