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Compile Data Set for Download or QSAR

Found 693 hits Enz. Inhib. hit(s) with Target = 'Fatty acid synthase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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))
BDBM24567
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
Show InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
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280n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant FASN thioesterase domain by fluorigenic assay


Citation and Details
More data for this
Ligand-Target Pair
Fatty Acid Synthase


(Homo sapiens (human))
BDBM24988
PNG
(1-(3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formam...)
Show SMILES CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O
Show InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)
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PubMed
300 -38.7n/an/an/an/an/a7.537



Burnham Institute for Medical Research



Assay Description
The reaction mixture consisted of FAS thioesterase domain (FASTE) in buffer, which was preincubated with test compounds for 30 min. The reaction was ...


Citation and Details
More data for this
Ligand-Target Pair
Fatty Acid Synthase


(Homo sapiens (human))
BDBM24984
PNG
((5E)-1-(3,5-dimethylphenyl)-5-[(5-phenylfuran-2-yl...)
Show SMILES Cc1cc(C)cc(c1)N1C(=O)NC(=O)C(=Cc2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C23H18N2O4/c1-14-10-15(2)12-17(11-14)25-22(27)19(21(26)24-23(25)28)13-18-8-9-20(29-18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,26,28)
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380 -38.1n/an/an/an/an/a7.537



Burnham Institute for Medical Research



Assay Description
The reaction mixture consisted of FAS thioesterase domain (FASTE) in buffer, which was preincubated with test compounds for 30 min. The reaction was ...


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


(Homo sapiens (Human))
BDBM50124408
PNG
(CHEMBL2165266)
Show SMILES Cc1cc(C)cc(c1)N1C(=O)NC(=O)\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C23H18N2O4/c1-14-10-15(2)12-17(11-14)25-22(27)19(21(26)24-23(25)28)13-18-8-9-20(29-18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,26,28)/b19-13+
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380n/an/an/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


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


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

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


(Homo sapiens (Human))
BDBM24984
PNG
((5E)-1-(3,5-dimethylphenyl)-5-[(5-phenylfuran-2-yl...)
Show SMILES Cc1cc(C)cc(c1)N1C(=O)NC(=O)C(=Cc2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C23H18N2O4/c1-14-10-15(2)12-17(11-14)25-22(27)19(21(26)24-23(25)28)13-18-8-9-20(29-18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,26,28)
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380n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant FASN thioesterase domain by fluorigenic assay


Citation and Details
More data for this
Ligand-Target Pair
Fatty Acid Synthase


(Homo sapiens (human))
BDBM24987
PNG
((5E)-1-benzyl-5-{[5-(2-chlorophenyl)furan-2-yl]met...)
Show SMILES Clc1ccccc1-c1ccc(\C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)o1
Show InChI InChI=1S/C22H15ClN2O4/c23-18-9-5-4-8-16(18)19-11-10-15(29-19)12-17-20(26)24-22(28)25(21(17)27)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26,28)/b17-12+
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850 -36.0n/an/an/an/an/a7.537



Burnham Institute for Medical Research



Assay Description
The reaction mixture consisted of FAS thioesterase domain (FASTE) in buffer, which was preincubated with test compounds for 30 min. The reaction was ...


Citation and Details
More data for this
Ligand-Target Pair
Fatty Acid Synthase


(Homo sapiens (human))
BDBM24986
PNG
((5E)-1-(3-bromophenyl)-5-{[5-(2-nitrophenyl)furan-...)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(C2=O)c2cccc(Br)c2)o1
Show InChI InChI=1S/C21H12BrN3O6/c22-12-4-3-5-13(10-12)24-20(27)16(19(26)23-21(24)28)11-14-8-9-18(31-14)15-6-1-2-7-17(15)25(29)30/h1-11H,(H,23,26,28)
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880 -36.0n/an/an/an/an/a7.537



Burnham Institute for Medical Research



Assay Description
The reaction mixture consisted of FAS thioesterase domain (FASTE) in buffer, which was preincubated with test compounds for 30 min. The reaction was ...


Citation and Details
More data for this
Ligand-Target Pair
Fatty Acid Synthase


(Homo sapiens (human))
BDBM24985
PNG
((5E)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}...)
Show SMILES Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(o2)-c2ccc(F)cc2)C1=O
Show InChI InChI=1S/C22H15FN2O4/c1-13-4-2-3-5-18(13)25-21(27)17(20(26)24-22(25)28)12-16-10-11-19(29-16)14-6-8-15(23)9-7-14/h2-12H,1H3,(H,24,26,28)
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910 -35.9n/an/an/an/an/a7.537



Burnham Institute for Medical Research



Assay Description
The reaction mixture consisted of FAS thioesterase domain (FASTE) in buffer, which was preincubated with test compounds for 30 min. The reaction was ...


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


(Homo sapiens (Human))
BDBM50394664
PNG
(CHEMBL2165413)
Show SMILES O=C1O[C@@H](CCc2ccccc2)[C@H]1Cc1ccccc1
Show InChI InChI=1S/C18H18O2/c19-18-16(13-15-9-5-2-6-10-15)17(20-18)12-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant FASN thioesterase domain by fluorigenic assay


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


(Homo sapiens (Human))
BDBM50241343
PNG
((RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2...)
Show SMILES COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
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3.40E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition meas...


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


(Homo sapiens (Human))
BDBM50241342
PNG
(5-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)...)
Show SMILES COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
Show InChI InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
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4.10E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition meas...


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


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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5.30E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition meas...


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


(Homo sapiens (Human))
BDBM50070209
PNG
(Aciphex | CHEBI:8768 | LY-307640 | RABEPRAZOLE | R...)
Show SMILES COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
Show InChI InChI=1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
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5.90E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition meas...


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


(Homo sapiens (Human))
BDBM50142502
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES N[C@@H](CCS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+,27?/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142505
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES N[C@@H](CCS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O7S/c15-6(14(23)24)1-2-28(25,26)3-7-9(21)10(22)13(27-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.00E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142498
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES NC(CCS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13-,27?/m1/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142501
PNG
((+/-)-2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13-/m1/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142498
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES NC(CCS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13-,27?/m1/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142506
PNG
((2R,3R,4S,5S)-2-(6-Amino-purin-9-yl)-5-methanesulf...)
Show SMILES CS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O5S/c1-22(19,20)2-5-7(17)8(18)11(21-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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2.20E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142504
PNG
((2R,3R,4S,5S)-2-(6-Amino-purin-9-yl)-5-methanesulf...)
Show SMILES CS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-,21?/m1/s1
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PubMed
5.00E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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PubMed
1.50E+6n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50366942
PNG
(CHEMBL540135)
Show SMILES C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1
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2.50E+6n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50291713
PNG
(((S)-3-Amino-3-carboxy-propyl)-dimethyl-sulfonium ...)
Show SMILES C[S+](C)CC[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1
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1.40E+8n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50142500
PNG
((2S)-2-amino-4-(methylsulfanyl)butanoic acid | (S)...)
Show SMILES CSCC[C@H](N)C(O)=O
Show InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
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PubMed
>1.50E+8n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


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


(Homo sapiens (Human))
BDBM50124410
PNG
(CHEMBL3623457)
Show SMILES Fc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2ccncc2c1
Show InChI InChI=1/C26H24FN5O2/c27-22-13-20(19-4-1-17-7-9-28-14-21(17)12-19)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)18-2-3-18/h1,4-7,9,12-14,16,18H,2-3,8,10-11,15H2,(H,30,34)/t16-/s2
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n/an/a 3n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin)


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

More data for this
Ligand-Target Pair
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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n/an/a 3n/an/an/an/an/an/a



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)

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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n/an/a 5n/an/an/an/an/an/a



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)

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


(Homo sapiens (Human))
BDBM50124413
PNG
(CHEMBL3623460)
Show SMILES O=C1COC2(CCN(CC2)S(=O)(=O)c2ccc(cc2)-c2cccc3cnccc23)CN1C1CC1
Show InChI InChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)21-6-7-21)11-14-28(15-12-26)34(31,32)22-8-4-19(5-9-22)23-3-1-2-20-16-27-13-10-24(20)23/h1-5,8-10,13,16,21H,6-7,11-12,14-15,17-18H2
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n/an/a 6n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin)


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

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


(Homo sapiens (Human))
BDBM50391838
PNG
(CHEMBL2147033)
Show SMILES O=C1COC2(CCN(CC2)S(=O)(=O)c2ccc(cc2)-c2ccc3cnccc3c2)CN1C1CC1
Show InChI InChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)23-5-6-23)10-13-28(14-11-26)34(31,32)24-7-3-19(4-8-24)20-1-2-22-16-27-12-9-21(22)15-20/h1-4,7-9,12,15-16,23H,5-6,10-11,13-14,17-18H2
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fatty acid synthase


Citation and Details
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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n/an/a 6n/an/an/an/an/an/a



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)

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


(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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n/an/a 7.70n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Inhibition of FAS by GSK2194069 was measured by an endpoint assay for thiols using a fluorescent maleimide.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50124411
PNG
(CHEMBL3623458)
Show SMILES Cn1ncc2c1nc(-c1ccc(cc1)-c1ccc3[nH]ccc3c1)n(C[C@@H]1CCN(C1)C(=O)C1CC1)c2=O
Show InChI InChI=1/C29H28N6O2/c1-33-27-24(15-31-33)29(37)35(17-18-11-13-34(16-18)28(36)21-6-7-21)26(32-27)20-4-2-19(3-5-20)22-8-9-25-23(14-22)10-12-30-25/h2-5,8-10,12,14-15,18,21,30H,6-7,11,13,16-17H2,1H3/t18-/s2
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n/an/a 7.90n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin)


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

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


(Homo sapiens (Human))
BDBM50124414
PNG
(CHEMBL3623461)
Show SMILES O=C1COC2(CCN(CC2)S(=O)(=O)N2CCN(CC2)c2ccc3cc(ccc3c2)C#N)CN1C1CC1
Show InChI InChI=1S/C26H31N5O4S/c27-17-20-1-2-22-16-24(4-3-21(22)15-20)28-11-13-30(14-12-28)36(33,34)29-9-7-26(8-10-29)19-31(23-5-6-23)25(32)18-35-26/h1-4,15-16,23H,5-14,18-19H2
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n/an/a 10n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin)


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

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


(Homo sapiens (Human))
BDBM137319
PNG
(US8871790, 405)
Show SMILES Cc1cc(C2CCC2)c(cc1C(=O)N1CCC(F)(CC1)c1ccc(cc1)C#N)-c1nc2CCOCc2[nH]1
Show InChI InChI=1S/C30H31FN4O2/c1-19-15-24(21-3-2-4-21)25(28-33-26-9-14-37-18-27(26)34-28)16-23(19)29(36)35-12-10-30(31,11-13-35)22-7-5-20(17-32)6-8-22/h5-8,15-16,21H,2-4,9-14,18H2,1H3,(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)

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


(Homo sapiens (Human))
BDBM137324
PNG
(US8871790, 410)
Show SMILES COC(=O)N1CCc2nc([nH]c2C1)-c1cc(C(=O)N2CCC(F)(CC2)c2ccc(cc2)C#N)c(C)cc1C1CCC1
Show InChI InChI=1S/C32H34FN5O3/c1-20-16-25(22-4-3-5-22)26(29-35-27-10-13-38(31(40)41-2)19-28(27)36-29)17-24(20)30(39)37-14-11-32(33,12-15-37)23-8-6-21(18-34)7-9-23/h6-9,16-17,22H,3-5,10-15,19H2,1-2H3,(H,35,36)
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n/an/a 10n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)

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


(Homo sapiens (Human))
BDBM137333
PNG
(US8871790, 419)
Show SMILES COC(=O)N1CCc2nc([nH]c2C1)-c1cc(ccc1C1CCC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C31H33N5O3/c1-39-31(38)36-16-13-27-28(19-36)34-29(33-27)26-17-24(9-10-25(26)23-3-2-4-23)30(37)35-14-11-22(12-15-35)21-7-5-20(18-32)6-8-21/h5-10,17,22-23H,2-4,11-16,19H2,1H3,(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)

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


(Homo sapiens (Human))
BDBM50391837
PNG
(CHEMBL2147032)
Show SMILES O=C1COC2(CCN(CC2)S(=O)(=O)c2ccc(cc2)-c2ccc3cccnc3c2)CN1C1CC1
Show InChI InChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)22-7-8-22)11-14-28(15-12-26)34(31,32)23-9-5-19(6-10-23)21-4-3-20-2-1-13-27-24(20)16-21/h1-6,9-10,13,16,22H,7-8,11-12,14-15,17-18H2
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fatty acid synthase


Citation and Details
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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n/an/a 10n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50426433
PNG
(CHEMBL2322360)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H32N6O/c1-20-15-21(2)26(31(38)37-13-9-24(10-14-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-3-4-12-36/h5-8,15-17,19,24H,3-4,9-14H2,1-2H3,(H,34,35)
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FASN in human HeLa cells assessed as reduction of de novo synthesis of palmitate


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


(Homo sapiens (Human))
BDBM50124412
PNG
(CHEMBL3623459)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(cc2)-c2ccc3[nH]ncc3c2)C1
Show InChI InChI=1/C24H24N6O/c31-24(19-5-6-19)29-10-9-16(13-29)14-30-15-26-28-23(30)18-3-1-17(2-4-18)20-7-8-22-21(11-20)12-25-27-22/h1-4,7-8,11-12,15-16,19H,5-6,9-10,13-14H2,(H,25,27)/t16-/s2
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n/an/a 13n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin)


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

More data for this
Ligand-Target Pair
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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US Patent
n/an/a 13n/an/an/an/an/an/a



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)

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


(Homo sapiens (Human))
BDBM137039
PNG
(US8871790, 105)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(F)(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H31FN6O/c1-20-15-21(2)25(30(39)38-13-9-31(32,10-14-38)23-7-5-22(18-33)6-8-23)16-24(20)29-35-26-17-28(34-19-27(26)36-29)37-11-3-4-12-37/h5-8,15-17,19H,3-4,9-14H2,1-2H3,(H,35,36)
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n/an/a 15n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)

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


(Homo sapiens (Human))
BDBM50394661
PNG
(CHEMBL2165265)
Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nccc(C)n3)cc2)n1
Show InChI InChI=1S/C23H22N8O5S2/c1-15-11-13-24-21(26-15)30-37(33,34)19-7-3-17(4-8-19)28-23(32)29-18-5-9-20(10-6-18)38(35,36)31-22-25-14-12-16(2)27-22/h3-14H,1-2H3,(H,24,26,30)(H,25,27,31)(H2,28,29,32)
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n/an/a 15.8n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant FASN ketoreductase site


Citation and Details
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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n/an/a 16n/an/an/an/an/an/a



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)

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


(Homo sapiens (Human))
BDBM50426433
PNG
(CHEMBL2322360)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H32N6O/c1-20-15-21(2)26(31(38)37-13-9-24(10-14-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-3-4-12-36/h5-8,15-17,19,24H,3-4,9-14H2,1-2H3,(H,34,35)
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Article
n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


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


(Homo sapiens (Human))
BDBM50189478
PNG
(7-chloro-4-hydroxy-3-(2'-methoxy-biphenyl-3-yl)-2-...)
Show SMILES COc1ccccc1-c1cccc(c1)-c1c(O)c2cc(C#N)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C23H15ClN2O3/c1-29-20-8-3-2-7-16(20)13-5-4-6-14(9-13)21-22(27)17-10-15(12-25)18(24)11-19(17)26-23(21)28/h2-11H,1H3,(H2,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


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


(Homo sapiens (Human))
BDBM50124409
PNG
(CHEMBL3623456)
Show SMILES CN(C[C@@H]1CCN(C1)C(=O)C1CC1)C(=O)c1ccc(cc1F)-c1ccc2[nH]ccc2c1
Show InChI InChI=1/C25H26FN3O2/c1-28(14-16-9-11-29(15-16)24(30)17-2-3-17)25(31)21-6-4-19(13-22(21)26)18-5-7-23-20(12-18)8-10-27-23/h4-8,10,12-13,16-17,27H,2-3,9,11,14-15H2,1H3/t16-/s2
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n/an/a 20n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of fatty acid synthase (unknown origin)


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

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


(Homo sapiens (Human))
BDBM137320
PNG
(US8871790, 406)
Show SMILES CN1CCc2nc([nH]c2C1)-c1cc(C(=O)N2CCC(CC2)c2ccc(cc2)C#N)c(C)cc1C1CCC1
Show InChI InChI=1S/C31H35N5O/c1-20-16-26(24-4-3-5-24)27(30-33-28-12-13-35(2)19-29(28)34-30)17-25(20)31(37)36-14-10-23(11-15-36)22-8-6-21(18-32)7-9-22/h6-9,16-17,23-24H,3-5,10-15,19H2,1-2H3,(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)

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


(Homo sapiens (Human))
BDBM137323
PNG
(US8871790, 409)
Show SMILES COC(=O)N1CCc2nc([nH]c2C1)-c1cc(C(=O)N2CCC(CC2)c2ccc(cc2)C#N)c(C)cc1C1CCC1
Show InChI InChI=1S/C32H35N5O3/c1-20-16-26(24-4-3-5-24)27(30-34-28-12-15-37(32(39)40-2)19-29(28)35-30)17-25(20)31(38)36-13-10-23(11-14-36)22-8-6-21(18-33)7-9-22/h6-9,16-17,23-24H,3-5,10-15,19H2,1-2H3,(H,34,35)
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n/an/a 20n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)

More data for this
Ligand-Target Pair
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