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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 394.4
BDBM50135527
Purchase
Wt: 406.4
BDBM50280474
Wt: 408.4
BDBM50280475
Wt: 410.4
BDBM50280476
Wt: 408.4
BDBM50366294

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

Found 9 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 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 dehydrogenase)


(Homo sapiens)
BDBM50280476
PNG
((2R,6aS,12aS)-2-Isopropyl-8,9-dimethoxy-6a-methyl-...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(C)c2cc1OC)C(C)C
Show InChI InChI=1S/C24H26O6/c1-12(2)17-8-14-16(29-17)7-6-13-22(14)30-21-11-28-18-10-20(27-5)19(26-4)9-15(18)24(21,3)23(13)25/h6-7,9-10,12,17,21H,8,11H2,1-5H3/t17-,21-,24+/m1/s1
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n/an/a 16n/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 dehydrogenase)


(Homo sapiens)
BDBM50280475
PNG
((2R,6aS,12aS)-2-Isopropenyl-8,9-dimethoxy-6a-methy...)
Show SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(C)c2cc1OC)C(C)=C
Show InChI InChI=1S/C24H24O6/c1-12(2)17-8-14-16(29-17)7-6-13-22(14)30-21-11-28-18-10-20(27-5)19(26-4)9-15(18)24(21,3)23(13)25/h6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21-,24+/m1/s1
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n/an/a 17n/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 dehydrogenase)


(Homo sapiens)
BDBM50280474
PNG
(6-isopropenyl-16,17-dimethoxy-2,7,20-trioxahexacyc...)
Show SMILES COc1cc2OCC34CC3(C(=O)c3ccc5O[C@H](Cc5c3O4)C(C)=C)c2cc1OC
Show InChI InChI=1S/C24H22O6/c1-12(2)17-7-14-16(29-17)6-5-13-21(14)30-23-10-24(23,22(13)25)15-8-19(26-3)20(27-4)9-18(15)28-11-23/h5-6,8-9,17H,1,7,10-11H2,2-4H3/t17-,23?,24?/m1/s1
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n/an/a 80n/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 dehydrogenase)


(Homo sapiens)
BDBM50366294
PNG
(CHEMBL1794895)
Show SMILES COc1cc2OC[C@@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(C)c2cc1OC)C(C)=C
Show InChI InChI=1S/C24H24O6/c1-12(2)17-8-14-16(29-17)7-6-13-22(14)30-21-11-28-18-10-20(27-5)19(26-4)9-15(18)24(21,3)23(13)25/h6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21+,24+/m1/s1
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n/an/a 360n/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
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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PubMed
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
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
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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PubMed
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