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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'tian' and Initial = 'wx'   
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


(Homo sapiens (Human))
BDBM50241453
PNG
(1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c1-[#8]
Show InChI InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
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n/an/a 1.24E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50242205
PNG
(CHEMBL454580 | cid_10298511 | garcinone E)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2oc3c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c1-[#8]
Show InChI InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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n/an/a 5.54E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Gallus gallus (Chicken))
BDBM50318454
PNG
(CHEMBL123040 | Diallyl trisulfide | diallyltrisulf...)
Show SMILES C=CCSSSCC=C
Show InChI InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
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n/an/a 8.37E+3n/an/an/an/a7.037



Graduate University of Chinese Academy of Sciences



Assay Description
FAS activity was determined by monitoring the decrease in absorbence at 340 nm resulting from the oxidation of NADPH using an Amersham Pharmacia Ultr...


J Enzyme Inhib Med Chem 25: 290-5 (2010)


Article DOI: 10.3109/14756360903179377
BindingDB Entry DOI: 10.7270/Q2KS6QFM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50327909
PNG
(2,4,6,3',5'-pentahydroxybenzophenone | CHEMBL12563...)
Show SMILES Oc1cc(O)cc(c1)C(=O)c1c(O)cc(O)cc1O
Show InChI InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H
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n/an/a 8.59E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50327908
PNG
(3,4,5,3'-tetrahydroxybenzophenone | CHEMBL1256379)
Show SMILES Oc1cccc(c1)C(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C13H10O5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15)13(18)11(16)6-8/h1-6,14-16,18H
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n/an/a 1.48E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50155447
PNG
(1,3,6,7-Tetrahydroxy-xanthen-9-one | 1,3,6,7-tetra...)
Show SMILES Oc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O
Show InChI InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
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n/an/a 1.79E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50241454
PNG
(1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-...)
Show SMILES [#6]-[#8]-c1cc2oc3cc(-[#8])c(-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c(-[#8])c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
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n/an/a 2.48E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50311741
PNG
(1,6-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-6',...)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc4-[#8]C([#6])([#6])[#6]=[#6]-c4c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6] |c:15|
Show InChI InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
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n/an/a 4.06E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50155446
PNG
(1,3,7-Trihydroxy xanthone (3) | 1,3,7-Trihydroxy-x...)
Show SMILES Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
Show InChI InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
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n/an/a 4.10E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50327910
PNG
(CHEMBL1257642 | neosmitilbin)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2cc(O)cc(O)c2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1
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n/an/a 4.92E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 5.20E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50327911
PNG
(3-(2-(benzo[d][1,3]dioxol-5-yl)-7-methoxybenzofura...)
Show SMILES COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
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n/an/a 9.11E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Gallus gallus (Chicken))
BDBM50318453
PNG
(3-Allyldisulfanyl-propene | CHEMBL366603 | Diallyl...)
Show SMILES C=CCSSCC=C
Show InChI InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
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n/an/a 1.45E+5n/an/an/an/a7.037



Graduate University of Chinese Academy of Sciences



Assay Description
FAS activity was determined by monitoring the decrease in absorbence at 340 nm resulting from the oxidation of NADPH using an Amersham Pharmacia Ultr...


J Enzyme Inhib Med Chem 25: 290-5 (2010)


Article DOI: 10.3109/14756360903179377
BindingDB Entry DOI: 10.7270/Q2KS6QFM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50135167
PNG
((+)-epicatechin | (-) epicatechine | (2S,3S)-2-(3,...)
Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAS at 1000 uM


Bioorg Med Chem Lett 20: 6045-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.061
BindingDB Entry DOI: 10.7270/Q2TT4R6N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Gallus gallus (Chicken))
BDBM233038
PNG
(Dimethyl disulfide)
Show InChI InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
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PubMed
n/an/a 2.21E+6n/an/an/an/a7.037



Graduate University of Chinese Academy of Sciences



Assay Description
FAS activity was determined by monitoring the decrease in absorbence at 340 nm resulting from the oxidation of NADPH using an Amersham Pharmacia Ultr...


J Enzyme Inhib Med Chem 25: 290-5 (2010)


Article DOI: 10.3109/14756360903179377
BindingDB Entry DOI: 10.7270/Q2KS6QFM
More data for this
Ligand-Target Pair