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PubMed code 28134508

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217379
PNG
(CDDO-Me, 2)
Show SMILES COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Show InChI InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
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n/an/a 6.00E+3n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217380
PNG
(CDDO-EA, 3)
Show SMILES CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Show InChI InChI=1S/C33H46N2O3/c1-9-35-27(38)33-14-12-28(2,3)18-21(33)25-22(36)16-24-30(6)17-20(19-34)26(37)29(4,5)23(30)10-11-31(24,7)32(25,8)13-15-33/h16-17,21,23,25H,9-15,18H2,1-8H3,(H,35,38)/t21-,23-,25-,30-,31+,32+,33-/m0/s1
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n/an/a 8.00E+3n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217384
PNG
(Steroid scaffold, 9)
Show SMILES C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C(=C[C@]3(C)[C@H]1CC2)C#N
Show InChI InChI=1S/C20H27NO/c1-19-8-3-4-16(19)15-6-5-14-10-18(22)13(12-21)11-20(14,2)17(15)7-9-19/h11,14-17H,3-10H2,1-2H3/t14-,15-,16-,17-,19-,20-/m0/s1
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n/an/a 8.00E+3n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM80086
PNG
((4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-ca...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(=O)n1ccnc1
Show InChI InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1
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n/an/a 3.80E+4n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217381
PNG
(CDDO-TFEA, 4)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]3(C)CC[C@H]2C(C)(C)C(=O)C(=C[C@]12C)C#N)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C33H43F3N2O3/c1-27(2)10-12-32(26(41)38-18-33(34,35)36)13-11-31(7)24(20(32)16-27)21(39)14-23-29(5)15-19(17-37)25(40)28(3,4)22(29)8-9-30(23,31)6/h14-15,20,22,24H,8-13,16,18H2,1-7H3,(H,38,41)/t20-,22-,24-,29-,30+,31+,32-/m0/s1
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n/an/a 4.40E+4n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217385
PNG
(Steroid scaffold, 10)
Show SMILES C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C(Br)=C[C@]3(C)[C@H]1CC2
Show InChI InChI=1S/C19H27BrO/c1-18-8-3-4-14(18)13-6-5-12-10-17(21)16(20)11-19(12,2)15(13)7-9-18/h11-15H,3-10H2,1-2H3/t12-,13-,14-,15-,18-,19-/m0/s1
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n/an/a 8.30E+4n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217382
PNG
(Ursolic acid, 6)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23?,24+,27+,28-,29-,30+/m1/s1
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Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217383
PNG
(Oleanic acid, 7)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23?,27-,28+,29+,30-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM50096348
PNG
(2-Cyano-3,12-Dioxooleana-1,9(11)-Dien-28-Oic Acid ...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(O)=O
Show InChI InChI=1S/C23H19N3O2/c1-16-8-3-4-11-19(16)26-21(14-13-17-9-5-6-15-24-17)25-22-18(23(26)27)10-7-12-20(22)28-2/h3-15H,1-2H3/b14-13+
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n/an/a>1.00E+5n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM50242128
PNG
(CHEMBL511822 | Taraxerol, 8 | taraxerol)
Show SMILES CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
Show InChI InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217386
PNG
(Steroid scaffold, 11)
Show SMILES C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C=C[C@]3(C)[C@H]1CC2
Show InChI InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 1.70E+5n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217388
PNG
(Steroid scaffold, 13)
Show SMILES C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)[C@H](Br)C[C@]3(C)[C@H]1CC2
Show InChI InChI=1S/C19H29BrO/c1-18-8-3-4-14(18)13-6-5-12-10-17(21)16(20)11-19(12,2)15(13)7-9-18/h12-16H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,18-,19-/m0/s1
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Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217387
PNG
(Steroid scaffold, 12)
Show SMILES C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2
Show InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
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Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217390
PNG
(2-Bromo-2-cyclohexenone, 17)
Show SMILES BrC1=CCCCC1=O
Show InChI InChI=1S/C6H7BrO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
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n/an/a 5.00E+5n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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n/an/a>1.00E+6n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217391
PNG
(Cyclohexenone, 18)
Show SMILES O=C1CCCC=C1
Show InChI InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
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Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM92505
PNG
(4-Cholesten-3-one | Steroid scaffold, 14)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
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Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
Ghrelin O-acyltransferase


(Homo sapiens (Human))
BDBM217389
PNG
(2-Cyano-2-cyclohexenone, 16)
Show SMILES O=C1CCCC=C1C#N
Show InChI InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h3H,1-2,4H2
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n/an/a 1.20E+6n/an/an/an/a7.025



Syracuse University



Assay Description
Assays were performed with ~100 μg of membrane protein, as determined by a Bradford assay. The membrane fraction was preincubated with 1 μM met...


Biochemistry 56: 919-931 (2017)


Article DOI: 10.1021/acs.biochem.6b01008
BindingDB Entry DOI: 10.7270/Q270808D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%