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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 408.4
BDBM50068644
Wt: 324.3
BDBM50068645
Wt: 359.4
BDBM50089612
Wt: 357.4
BDBM50089613
Wt: 373.4
BDBM50089614
Wt: 523.6
BDBM50089611
Wt: 594.8
BDBM50094718
Wt: 342.5
BDBM50130143
Wt: 594.8
BDBM50135523
Wt: 394.4
BDBM50135527
Purchase
Wt: 594.8
BDBM50135518
Wt: 590.9
BDBM50139593
Wt: 574.9
BDBM50139594
Wt: 590.9
BDBM50139595
Wt: 594.8
BDBM50291655
Displayed 1 to 15 (of 63 total )  |  Next  |  Last  >>

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

Found 20 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50291655
PNG
((R)-3-{(2R,11R)-2,11-Dihydroxy-11-[(2S,5R,2'S,5'R)...)
Show SMILES CCCCCCCCCC[C@H](O)[C@H]1CC[C@H](O1)[C@@H]1CC[C@@H](O1)[C@H](O)CCCCCCCC[C@@H](O)CC1=C[C@@H](C)OC1=O
Show InChI InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28-,29+,30-,31-,32-,33+,34+/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of NADH oxidase in submitochondrial particles from beef heart


Bioorg Med Chem Lett 7: 1113-1118 (1997)


Article DOI: 10.1016/S0960-894X(97)00171-6
BindingDB Entry DOI: 10.7270/Q20P101B
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50094718
PNG
(3-{2,11-Dihydroxy-11-[5'-(1-hydroxy-undecyl)-octah...)
Show SMILES CCCCCCCCCC[C@H](O)[C@H]1CC[C@H](O1)[C@@H]1CC[C@@H](O1)[C@H](O)CCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
Show InChI InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33-,34-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibition of NADH oxidase activity.


J Med Chem 43: 4793-800 (2000)


Article DOI: 10.1021/jm000911j
BindingDB Entry DOI: 10.7270/Q2FN16WQ
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50135518
PNG
((R)-5-{(S)-11-Hydroxy-11-[(2S,5S)-5-((S)-1-hydroxy...)
Show SMILES CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCC(=O)CCCCC[C@@H]1CC(CC(C)=O)C(=O)O1
Show InChI InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28?,30-,31+,32+,33+,34+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.


Bioorg Med Chem Lett 13: 4101-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.045
BindingDB Entry DOI: 10.7270/Q2G44PQJ
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50135523
PNG
((S)-3-{(2R,13S)-2,13-Dihydroxy-13-[(2S,5S)-5-((S)-...)
Show SMILES CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
Show InChI InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32-,33-,34-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.


Bioorg Med Chem Lett 13: 4101-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.045
BindingDB Entry DOI: 10.7270/Q2G44PQJ
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50139593
PNG
((S)-3-{13-[(2R,5S,1'R,3'R)-5'-((R)-1-Hydroxy-undec...)
Show SMILES CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@H](CCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
Show InChI InChI=1S/C37H66O5/c1-3-4-5-6-7-15-18-21-24-33(38)34-27-28-36(42-34)35-26-25-32(41-35)23-20-17-14-12-10-8-9-11-13-16-19-22-31-29-30(2)40-37(31)39/h29-30,32-36,38H,3-28H2,1-2H3/t30-,32-,33+,34+,35+,36+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)


Bioorg Med Chem Lett 14: 779-82 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.021
BindingDB Entry DOI: 10.7270/Q2ZC8290
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50139595
PNG
((S)-3-[(R)-13-Hydroxy-13-((2R,5R,1'S,3'R)-5'-undec...)
Show SMILES CCCCCCCCCCC[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
Show InChI InChI=1S/C37H66O5/c1-3-4-5-6-7-10-14-17-20-23-32-25-26-35(41-32)36-28-27-34(42-36)33(38)24-21-18-15-12-9-8-11-13-16-19-22-31-29-30(2)40-37(31)39/h29-30,32-36,38H,3-28H2,1-2H3/t30-,32-,33+,34+,35+,36+/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)


Bioorg Med Chem Lett 14: 779-82 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.021
BindingDB Entry DOI: 10.7270/Q2ZC8290
More data for this
Ligand-Target Pair
Mitochondrial complex I (NADH dehydrogenase)


(Homo sapiens)
BDBM50135527
PNG
((-)-cis-rotenone | (-)-rotenone | (2R,6aS,12aS)-8,...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
Show InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of NADH dehydrogenase


Bioorg Med Chem Lett 2: 593-596 (1992)


Article DOI: 10.1016/S0960-894X(01)81204-X
BindingDB Entry DOI: 10.7270/Q2H70G9H
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50135527
PNG
((-)-cis-rotenone | (-)-rotenone | (2R,6aS,12aS)-8,...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
Show InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.


Bioorg Med Chem Lett 13: 4101-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.045
BindingDB Entry DOI: 10.7270/Q2G44PQJ
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50139594
PNG
((S)-5-Methyl-3-[13-((2R,5S,1'S,3'R)-5'-undecyl-oct...)
Show SMILES CCCCCCCCCCC[C@H]1CC[C@@H](O1)[C@H]1CC[C@H](CCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
Show InChI InChI=1S/C37H66O4/c1-3-4-5-6-7-11-15-18-21-24-33-26-28-35(40-33)36-29-27-34(41-36)25-22-19-16-13-10-8-9-12-14-17-20-23-32-30-31(2)39-37(32)38/h30-31,33-36H,3-29H2,1-2H3/t31-,33-,34-,35+,36+/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)


Bioorg Med Chem Lett 14: 779-82 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.021
BindingDB Entry DOI: 10.7270/Q2ZC8290
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50089611
PNG
((1-Benzyl-6-benzyloxy-7-methoxy-3,4-dihydro-1H-iso...)
Show SMILES COc1cc2C(Cc3ccccc3)N(CCc2cc1OCc1ccccc1)P(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C30H38NO5P/c1-22(2)35-37(32,36-23(3)4)31-17-16-26-19-30(34-21-25-14-10-7-11-15-25)29(33-5)20-27(26)28(31)18-24-12-8-6-9-13-24/h6-15,19-20,22-23,28H,16-18,21H2,1-5H3
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n/an/a 1.69E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory concentration against NADH oxidase


Bioorg Med Chem Lett 10: 1491-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00262-6
BindingDB Entry DOI: 10.7270/Q2736Q4K
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50089614
PNG
(1-Benzyl-6-benzyloxy-7-methoxy-2-methyl-1,2,3,4-te...)
Show SMILES COc1cc2C(Cc3ccccc3)N(C)CCc2cc1OCc1ccccc1
Show InChI InChI=1S/C25H27NO2/c1-26-14-13-21-16-25(28-18-20-11-7-4-8-12-20)24(27-2)17-22(21)23(26)15-19-9-5-3-6-10-19/h3-12,16-17,23H,13-15,18H2,1-2H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory concentration against NADH oxidase


Bioorg Med Chem Lett 10: 1491-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00262-6
BindingDB Entry DOI: 10.7270/Q2736Q4K
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50089613
PNG
(1-Benzyl-6-benzyloxy-7-methoxy-3,4-dihydro-isoquin...)
Show SMILES COc1cc2C(Cc3ccccc3)=NCCc2cc1OCc1ccccc1
Show InChI InChI=1S/C24H23NO2/c1-26-23-16-21-20(15-24(23)27-17-19-10-6-3-7-11-19)12-13-25-22(21)14-18-8-4-2-5-9-18/h2-11,15-16H,12-14,17H2,1H3
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n/an/a 2.91E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory concentration against NADH oxidase


Bioorg Med Chem Lett 10: 1491-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00262-6
BindingDB Entry DOI: 10.7270/Q2736Q4K
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50089612
PNG
(1-Benzyl-6-benzyloxy-7-methoxy-1,2,3,4-tetrahydro-...)
Show SMILES COc1cc2C(Cc3ccccc3)NCCc2cc1OCc1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-26-23-16-21-20(15-24(23)27-17-19-10-6-3-7-11-19)12-13-25-22(21)14-18-8-4-2-5-9-18/h2-11,15-16,22,25H,12-14,17H2,1H3
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n/an/a 3.88E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory concentration against NADH oxidase


Bioorg Med Chem Lett 10: 1491-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00262-6
BindingDB Entry DOI: 10.7270/Q2736Q4K
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50068644
PNG
(Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethox...)
Show SMILES CCO[C@@H]1CC(=O)O[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCC)c1ccccc1
Show InChI InChI=1S/C21H28O8/c1-5-25-16-12-17(24)29-18(15-10-8-7-9-11-15)20(27-13(3)22)21(28-14(4)23)19(16)26-6-2/h7-11,16,18-21H,5-6,12H2,1-4H3/t16-,18-,19-,20-,21-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Compound was tested for NADH oxidase activity in bovine heart submitochondrial particles


J Med Chem 41: 5158-66 (1999)


Article DOI: 10.1021/jm9706574
BindingDB Entry DOI: 10.7270/Q20P0Z4W
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50068645
PNG
((4R,5S,6S,7S,8R)-4,5-Diethoxy-6,7-dihydroxy-8-phen...)
Show SMILES CCO[C@@H]1CC(=O)O[C@@H]([C@@H](O)[C@H](O)[C@@H]1OCC)c1ccccc1
Show InChI InChI=1S/C17H24O6/c1-3-21-12-10-13(18)23-16(11-8-6-5-7-9-11)14(19)15(20)17(12)22-4-2/h5-9,12,14-17,19-20H,3-4,10H2,1-2H3/t12-,14+,15+,16-,17-/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Compound was tested for NADH oxidase activity in bovine heart submitochondrial particles


J Med Chem 41: 5158-66 (1999)


Article DOI: 10.1021/jm9706574
BindingDB Entry DOI: 10.7270/Q20P0Z4W
More data for this
Ligand-Target Pair
Acyl carrier protein, mitochondrial


(Bos taurus)
BDBM50130143
PNG
((R)-1-[(2R,5R,2'R,5'R)-5'-((R)-1-hydroxy-hexyl)-oc...)
Show SMILES CCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCC
Show InChI InChI=1S/C20H38O4/c1-3-5-7-9-15(21)17-11-13-19(23-17)20-14-12-18(24-20)16(22)10-8-6-4-2/h15-22H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay


Bioorg Med Chem Lett 16: 3555-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.082
BindingDB Entry DOI: 10.7270/Q2Z60Q8N
More data for this
Ligand-Target Pair
Mitochondrial complex I; NADH oxidoreductase


(Bos taurus)
BDBM50130143
PNG
((R)-1-[(2R,5R,2'R,5'R)-5'-((R)-1-hydroxy-hexyl)-oc...)
Show SMILES CCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCC
Show InChI InChI=1S/C20H38O4/c1-3-5-7-9-15(21)17-11-13-19(23-17)20-14-12-18(24-20)16(22)10-8-6-4-2/h15-22H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.


Bioorg Med Chem Lett 13: 2385-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00439-6
BindingDB Entry DOI: 10.7270/Q2N58MWC
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50135527
PNG
((-)-cis-rotenone | (-)-rotenone | (2R,6aS,12aS)-8,...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
Show InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard School of Public Health

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHOD


Bioorg Med Chem Lett 19: 972-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.071
BindingDB Entry DOI: 10.7270/Q2Z89DBX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Saccharomyces cerevisiae)
BDBM50135527
PNG
((-)-cis-rotenone | (-)-rotenone | (2R,6aS,12aS)-8,...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
Show InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard School of Public Health

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae DHOD


Bioorg Med Chem Lett 19: 972-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.071
BindingDB Entry DOI: 10.7270/Q2Z89DBX
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50135527
PNG
((-)-cis-rotenone | (-)-rotenone | (2R,6aS,12aS)-8,...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
Show InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Korea Atomic Energy Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic lipase assessed as hydrolysis of p-nitrophenylbutyrate to p-nitrophenol


Bioorg Med Chem Lett 23: 1099-103 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.003
BindingDB Entry DOI: 10.7270/Q2P55PTG
More data for this
Ligand-Target Pair