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Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'cieplak' and Initial = 'p'   
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
Thymidylate synthase


(Mus musculus)
BDBM50423452
PNG
(CHEMBL401166)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc([N+]([O-])=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10N3O10P/c12-4-1-5(20-7(4)21-22(17,18)19)10-2-3(11(15)16)6(13)9-8(10)14/h2,4-5,7,12H,1H2,(H,9,13,14)(H2,17,18,19)/t4-,5+,7+/m0/s1
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2.57n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084626
PNG
(CHEMBL284440 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N...)
Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C38H35Cl2N3O8/c39-26-11-13-32(29(40)20-26)49-22-35(45)41-30(18-24-6-2-1-3-7-24)31(44)21-42(16-14-25-10-12-33-34(19-25)51-23-50-33)36(46)15-17-43-37(47)27-8-4-5-9-28(27)38(43)48/h1-13,19-20,30-31,44H,14-18,21-23H2,(H,41,45)/t30-,31-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50110934
PNG
(CHEMBL30483 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dichl...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C38H36BrCl2N3O7/c1-50-33-20-28(29(39)21-34(33)51-2)36(47)42-31(18-23-8-4-3-5-9-23)32(45)22-43(16-14-24-12-13-25(40)19-30(24)41)35(46)15-17-44-37(48)26-10-6-7-11-27(26)38(44)49/h3-13,19-21,31-32,45H,14-18,22H2,1-2H3,(H,42,47)/t31-,32-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423448
PNG
(CHEMBL254204)
Show SMILES CCCc1cn([C@H]2C[C@H](O)[C@@H](OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H17N2O8P/c1-2-3-6-5-13(11(16)12-9(6)15)8-4-7(14)10(20-8)21-22(17,18)19/h5,7-8,10,14H,2-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,10+/m0/s1
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8.12n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423449
PNG
(CHEMBL253999)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N2O8P/c1-2-5-4-12(10(15)11-8(5)14)7-3-6(13)9(19-7)20-21(16,17)18/h4,6-7,9,13H,2-3H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1
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28.1n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50110932
PNG
(CHEMBL283863 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-3...)
Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C38H34Cl3N3O8/c39-25-18-28(40)36(29(41)19-25)50-21-34(46)42-30(16-23-6-2-1-3-7-23)31(45)20-43(14-12-24-10-11-32-33(17-24)52-22-51-32)35(47)13-15-44-37(48)26-8-4-5-9-27(26)38(44)49/h1-11,17-19,30-31,45H,12-16,20-22H2,(H,42,46)/t30-,31-/m0/s1
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73n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423450
PNG
(CHEMBL251934)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc(I)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10IN2O8P/c9-3-2-11(8(14)10-6(3)13)5-1-4(12)7(18-5)19-20(15,16)17/h2,4-5,7,12H,1H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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128n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423455
PNG
(CHEMBL399050)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O8P/c1-4-3-11(9(14)10-7(4)13)6-2-5(12)8(18-6)19-20(15,16)17/h3,5-6,8,12H,2H2,1H3,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
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138n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50110931
PNG
(CHEMBL284441 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dich...)
Show SMILES O[C@@H](CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)CCn1c2ccccc2oc1=O
Show InChI InChI=1S/C39H36Cl2N4O7/c40-27-15-14-26(30(41)23-27)16-19-43(36(48)18-21-45-37(49)28-10-4-5-11-29(28)38(45)50)24-33(46)31(22-25-8-2-1-3-9-25)42-35(47)17-20-44-32-12-6-7-13-34(32)52-39(44)51/h1-15,23,31,33,46H,16-22,24H2,(H,42,47)/t31-,33-/m0/s1
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231n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423454
PNG
(CHEMBL400683)
Show SMILES OCc1cn([C@H]2C[C@H](O)[C@@H](OP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O9P/c12-3-4-2-11(9(15)10-7(4)14)6-1-5(13)8(19-6)20-21(16,17)18/h2,5-6,8,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t5-,6+,8+/m0/s1
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269n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423457
PNG
(CHEMBL251255)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc(O)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H11N2O9P/c11-3-1-5(18-7(3)19-20(15,16)17)10-2-4(12)6(13)9-8(10)14/h2-3,5,7,11-12H,1H2,(H,9,13,14)(H2,15,16,17)/t3-,5+,7+/m0/s1
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309n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423453
PNG
(CHEMBL401165)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10BrN2O8P/c9-3-2-11(8(14)10-6(3)13)5-1-4(12)7(18-5)19-20(15,16)17/h2,4-5,7,12H,1H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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660n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50110933
PNG
(CHEMBL30571 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-3-...)
Show SMILES O[C@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C38H34Cl3N3O8/c39-27-18-29(41)33(19-28(27)40)50-21-35(46)42-30(16-23-6-2-1-3-7-23)31(45)20-43(14-12-24-10-11-32-34(17-24)52-22-51-32)36(47)13-15-44-37(48)25-8-4-5-9-26(25)38(44)49/h1-11,17-19,30-31,45H,12-16,20-22H2,(H,42,46)/t30-,31+/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50110935
PNG
((E)-N-((1S,3S)-1-Benzyl-2-hydroxy-3-{(2-pyridin-2-...)
Show SMILES O[C@@H](CN(CCc1ccccn1)C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1c(Cl)cccc1Cl
Show InChI InChI=1S/C34H30Cl5N3O4/c35-23-18-28(38)34(29(39)19-23)46-21-33(45)42(16-14-24-9-4-5-15-40-24)20-31(43)30(17-22-7-2-1-3-8-22)41-32(44)13-12-25-26(36)10-6-11-27(25)37/h1-13,15,18-19,30-31,43H,14,16-17,20-21H2,(H,41,44)/b13-12+/t30-,31-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423451
PNG
(CHEMBL254205)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc(C=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11N2O9P/c12-3-4-2-11(9(15)10-7(4)14)6-1-5(13)8(19-6)20-21(16,17)18/h2-3,5-6,8,13H,1H2,(H,10,14,15)(H2,16,17,18)/t5-,6+,8+/m0/s1
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1.62E+7n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423447
PNG
(CHEMBL255049)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10FN2O8P/c9-3-2-11(8(14)10-6(3)13)5-1-4(12)7(18-5)19-20(15,16)17/h2,4-5,7,12H,1H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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2.00E+7n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50423456
PNG
(CHEMBL255050)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1OP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10ClN2O8P/c9-3-2-11(8(14)10-6(3)13)5-1-4(12)7(18-5)19-20(15,16)17/h2,4-5,7,12H,1H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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3.02E+8n/an/an/an/an/an/an/an/a



Polish Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse thymidylate synthase in mouse L1210 cells


Bioorg Med Chem 15: 2346-58 (2007)


Article DOI: 10.1016/j.bmc.2007.01.021
BindingDB Entry DOI: 10.7270/Q21G0NK7
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24572
PNG
((2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]heptan-2-...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@@H](CCCCC)OC(=O)CNC=O)OC1=O |r|
Show InChI InChI=1S/C19H33NO5/c1-3-5-7-9-11-16-17(25-19(16)23)12-15(10-8-6-4-2)24-18(22)13-20-14-21/h14-17H,3-13H2,1-2H3,(H,20,21)/t15-,16+,17+/m1/s1
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n/an/a 100n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24573
PNG
((2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec...)
Show SMILES CCCCCCC\C=C\CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C29H51NO5/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/h14-15,22-27H,5-13,16-21H2,1-4H3,(H,30,31)/b15-14+/t24-,25-,26-,27-/m0/s1
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n/an/a 120n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24574
PNG
((2R)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-...)
Show SMILES CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C25H45NO5/c1-3-5-7-9-10-11-12-13-14-16-21(30-24(28)19-26-20-27)18-23-22(25(29)31-23)17-15-8-6-4-2/h20-23H,3-19H2,1-2H3,(H,26,27)/t21-,22-,23+/m1/s1
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n/an/a 180n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24575
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadeca...)
Show SMILES CCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C27H49NO5/c1-3-5-7-9-10-11-12-13-14-15-16-18-23(32-26(30)21-28-22-29)20-25-24(27(31)33-25)19-17-8-6-4-2/h22-25H,3-21H2,1-2H3,(H,28,29)/t23-,24-,25-/m0/s1
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n/an/a 210n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24569
PNG
((1R)-1-{[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]methyl}d...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C21H37NO5/c1-3-5-6-7-8-9-10-11-12-13-17(26-20(24)15-22-16-23)14-19-18(4-2)21(25)27-19/h16-19H,3-15H2,1-2H3,(H,22,23)/t17-,18-,19-/m0/s1
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PubMed
n/an/a 230n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24570
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@H](CCC=C)OC(=O)[C@H](CC(C)C)NC=O)OC1=O |r|
Show InChI InChI=1S/C22H37NO5/c1-5-7-9-10-12-18-20(28-21(18)25)14-17(11-8-6-2)27-22(26)19(23-15-24)13-16(3)4/h6,15-20H,2,5,7-14H2,1,3-4H3,(H,23,24)/t17-,18-,19-,20-/m0/s1
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n/an/a 280n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24576
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadeca...)
Show SMILES CCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O |r|
Show InChI InChI=1S/C34H55NO5/c1-3-5-7-9-10-11-12-13-14-15-19-23-29(26-32-30(33(37)40-32)24-20-8-6-4-2)39-34(38)31(35-27-36)25-28-21-17-16-18-22-28/h16-18,21-22,27,29-32H,3-15,19-20,23-26H2,1-2H3,(H,35,36)/t29-,30-,31-,32-/m0/s1
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n/an/a 290n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24571
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]heptan-2-...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@H](CCCCC)OC(=O)[C@@H](NC=O)C(C)C)OC1=O |r|
Show InChI InChI=1S/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18-,19-,20-/m0/s1
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n/an/a 300n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24577
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]-3-{[(4-m...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@@H](COS(=O)(=O)c2ccc(C)cc2)OC(=O)CNC=O)OC1=O |r|
Show InChI InChI=1S/C22H31NO8S/c1-3-4-5-6-7-19-20(31-22(19)26)12-17(30-21(25)13-23-15-24)14-29-32(27,28)18-10-8-16(2)9-11-18/h8-11,15,17,19-20H,3-7,12-14H2,1-2H3,(H,23,24)/t17-,19-,20-/m0/s1
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n/an/a 370n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24578
PNG
((2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec...)
Show SMILES CCCCCCC\C=C\CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O |r|
Show InChI InChI=1S/C32H49NO5/c1-3-5-7-9-10-11-12-13-17-21-27(24-30-28(31(35)38-30)22-18-8-6-4-2)37-32(36)29(33-25-34)23-26-19-15-14-16-20-26/h12-16,19-20,25,27-30H,3-11,17-18,21-24H2,1-2H3,(H,33,34)/b13-12+/t27-,28-,29-,30-/m0/s1
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n/an/a 400n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24579
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadeca...)
Show SMILES CCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1cnc[nH]1)NC=O |r|
Show InChI InChI=1S/C31H53N3O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-26(21-29-27(30(36)39-29)19-17-8-6-4-2)38-31(37)28(34-24-35)20-25-22-32-23-33-25/h22-24,26-29H,3-21H2,1-2H3,(H,32,33)(H,34,35)/t26-,27-,28-,29-/m0/s1
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n/an/a 450n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24580
PNG
((2S,5E)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-ox...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@H](CC\C=C\c2ccc(F)cc2)OC(=O)[C@H](CC(C)C)NC=O)OC1=O |r|
Show InChI InChI=1S/C28H40FNO5/c1-4-5-6-7-12-24-26(35-27(24)32)18-23(34-28(33)25(30-19-31)17-20(2)3)11-9-8-10-21-13-15-22(29)16-14-21/h8,10,13-16,19-20,23-26H,4-7,9,11-12,17-18H2,1-3H3,(H,30,31)/b10-8+/t23-,24-,25-,26-/m0/s1
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n/an/a 500n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24581
PNG
((2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@@H](CCC=C)OC(=O)CNC=O)OC1=O |r|
Show InChI InChI=1S/C18H29NO5/c1-3-5-7-8-10-15-16(24-18(15)22)11-14(9-6-4-2)23-17(21)12-19-13-20/h4,13-16H,2-3,5-12H2,1H3,(H,19,20)/t14-,15+,16+/m1/s1
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n/an/a 500n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24582
PNG
((2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]propan-2-...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@@H](C)OC(=O)CNC=O)OC1=O |r|
Show InChI InChI=1S/C15H25NO5/c1-3-4-5-6-7-12-13(21-15(12)19)8-11(2)20-14(18)9-16-10-17/h10-13H,3-9H2,1-2H3,(H,16,17)/t11-,12+,13+/m1/s1
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PubMed
n/an/a 520n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24583
PNG
((2R,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@@H](CC\C=C\C)OC(=O)[C@@H](NC=O)C(C)C)OC1=O |r|
Show InChI InChI=1S/C22H37NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h6,8,15-20H,5,7,9-14H2,1-4H3,(H,23,24)/b8-6+/t17-,18+,19+,20+/m1/s1
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n/an/a 680n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24569
PNG
((1R)-1-{[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]methyl}d...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C21H37NO5/c1-3-5-6-7-8-9-10-11-12-13-17(26-20(24)15-22-16-23)14-19-18(4-2)21(25)27-19/h16-19H,3-15H2,1-2H3,(H,22,23)/t17-,18-,19-/m0/s1
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PubMed
n/an/a 790n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24585
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@H](CCC=C)OC(=O)[C@H](Cc2ccccc2)NC=O)OC1=O |r|
Show InChI InChI=1S/C25H35NO5/c1-3-5-7-11-15-21-23(31-24(21)28)17-20(14-6-4-2)30-25(29)22(26-18-27)16-19-12-9-8-10-13-19/h4,8-10,12-13,18,20-23H,2-3,5-7,11,14-17H2,1H3,(H,26,27)/t20-,21-,22-,23-/m0/s1
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PubMed
n/an/a 900n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24586
PNG
((1R)-1-{[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl}d...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C25H45NO5/c1-3-5-7-9-10-11-12-13-14-16-21(30-24(28)19-26-20-27)18-23-22(25(29)31-23)17-15-8-6-4-2/h20-23H,3-19H2,1-2H3,(H,26,27)/t21-,22-,23-/m0/s1
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PubMed
n/an/a 1.02E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24587
PNG
((2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@H](CC\C=C\C)OC(=O)[C@H](Cc2ccccc2)NC=O)OC1=O |r|
Show InChI InChI=1S/C26H37NO5/c1-3-5-7-12-16-22-24(32-25(22)29)18-21(15-9-6-4-2)31-26(30)23(27-19-28)17-20-13-10-8-11-14-20/h4,6,8,10-11,13-14,19,21-24H,3,5,7,9,12,15-18H2,1-2H3,(H,27,28)/b6-4+/t21-,22-,23-,24-/m0/s1
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n/an/a 1.04E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(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 |r|
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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PubMed
n/an/a 1.35E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24588
PNG
((1R)-1-{[(2S,3S)-3-butyl-4-oxooxetan-2-yl]methyl}d...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C23H41NO5/c1-3-5-7-8-9-10-11-12-13-14-19(28-22(26)17-24-18-25)16-21-20(15-6-4-2)23(27)29-21/h18-21H,3-17H2,1-2H3,(H,24,25)/t19-,20-,21-/m0/s1
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PubMed
n/an/a 1.35E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24586
PNG
((1R)-1-{[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl}d...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O |r|
Show InChI InChI=1S/C25H45NO5/c1-3-5-7-9-10-11-12-13-14-16-21(30-24(28)19-26-20-27)18-23-22(25(29)31-23)17-15-8-6-4-2/h20-23H,3-19H2,1-2H3,(H,26,27)/t21-,22-,23-/m0/s1
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n/an/a 1.72E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24590
PNG
((2S)-1-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]undecan-2...)
Show SMILES CCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCCCC)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C29H53NO5/c1-5-7-9-11-13-14-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-15-12-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
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n/an/a 3.00E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24591
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadeca...)
Show SMILES CCCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C31H57NO5/c1-5-7-9-11-12-13-14-15-16-17-18-20-26(36-31(35)28(32-24-33)22-25(3)4)23-29-27(30(34)37-29)21-19-10-8-6-2/h24-29H,5-23H2,1-4H3,(H,32,33)/t26-,27-,28-,29-/m0/s1
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PubMed
n/an/a 3.67E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24592
PNG
((2R,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@@H](CC\C=C\C)OC(=O)CNC=O)OC1=O |r|
Show InChI InChI=1S/C19H31NO5/c1-3-5-7-9-11-16-17(25-19(16)23)12-15(10-8-6-4-2)24-18(22)13-20-14-21/h4,6,14-17H,3,5,7-13H2,1-2H3,(H,20,21)/b6-4+/t15-,16+,17+/m1/s1
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PubMed
n/an/a 6.24E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24593
PNG
((2S)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]pentadeca...)
Show SMILES CCCCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C31H57NO5/c1-5-7-9-11-12-13-14-15-16-17-18-20-26(36-31(35)28(32-24-33)22-25(3)4)23-29-27(30(34)37-29)21-19-10-8-6-2/h24-29H,5-23H2,1-4H3,(H,32,33)/t26-,27+,28-,29+/m0/s1
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PubMed
n/an/a 9.74E+3n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24594
PNG
((2S)-1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1C)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-20(16-22-19(4)23(27)30-22)29-24(28)21(25-17-26)15-18(2)3/h17-22H,5-16H2,1-4H3,(H,25,26)/t19-,20-,21-,22-/m0/s1
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n/an/a 1.08E+4n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24595
PNG
((2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5...)
Show SMILES CCCCCC[C@H]1[C@H](C[C@H](CC\C=C\C)OC(=O)[C@@H](NC=O)C(C)C)OC1=O |r|
Show InChI InChI=1S/C22H37NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h6,8,15-20H,5,7,9-14H2,1-4H3,(H,23,24)/b8-6+/t17-,18-,19-,20-/m0/s1
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PubMed
n/an/a 1.35E+4n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair
Fatty acid synthase [2202-2509]


(Homo sapiens (Human))
BDBM24596
PNG
((2S)-1-[(2R,3R)-3-methyl-4-oxooxetan-2-yl]tridecan...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1C)OC(=O)[C@H](CC(C)C)NC=O |r|
Show InChI InChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-20(16-22-19(4)23(27)30-22)29-24(28)21(25-17-26)15-18(2)3/h17-22H,5-16H2,1-4H3,(H,25,26)/t19-,20+,21+,22-/m1/s1
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PubMed
n/an/a 4.51E+4n/an/an/an/a7.437



The 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 ...


J Med Chem 51: 5285-96 (2008)


Article DOI: 10.1021/jm800321h
BindingDB Entry DOI: 10.7270/Q2NV9GJH
More data for this
Ligand-Target Pair