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PubMed code 18781777

Compile data set for download or QSAR
Found 21 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
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92960
PNG
(Piperazine derivative, 24)
Show SMILES O[C@H](CCCCCOCc1c(F)c(F)c(N[N+]#N)c(F)c1F)CN1CCN(C[C@H](O)CCCCCOc2ccc(I)cc2)CC1 |r|
Show InChI InChI=1S/C31H43F4IN5O4/c32-27-26(28(33)30(35)31(29(27)34)38-39-37)21-44-17-5-1-3-7-23(42)19-40-13-15-41(16-14-40)20-24(43)8-4-2-6-18-45-25-11-9-22(36)10-12-25/h9-12,23-24,38,42-43H,1-8,13-21H2/q+1/t23-,24-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92945
PNG
(Piperazine derivative, 10)
Show SMILES O[C@H](CCCCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C34H54N2O2/c37-33(23-15-5-1-3-9-17-31-19-11-7-12-20-31)29-35-25-27-36(28-26-35)30-34(38)24-16-6-2-4-10-18-32-21-13-8-14-22-32/h7-8,11-14,19-22,33-34,37-38H,1-6,9-10,15-18,23-30H2/t33-,34-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92946
PNG
(Piperazine derivative, 9)
Show SMILES O[C@H](CCCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C32H50N2O2/c35-31(21-13-3-1-7-15-29-17-9-5-10-18-29)27-33-23-25-34(26-24-33)28-32(36)22-14-4-2-8-16-30-19-11-6-12-20-30/h5-6,9-12,17-20,31-32,35-36H,1-4,7-8,13-16,21-28H2/t31-,32-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92949
PNG
(Piperazine derivative, 13)
Show SMILES O[C@H](CCCCCCCc1ccccc1)CN1CCCN(C[C@H](O)CCCCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C35H56N2O2/c38-34(24-15-5-1-3-9-18-32-20-11-7-12-21-32)30-36-26-17-27-37(29-28-36)31-35(39)25-16-6-2-4-10-19-33-22-13-8-14-23-33/h7-8,11-14,20-23,34-35,38-39H,1-6,9-10,15-19,24-31H2/t34-,35-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92955
PNG
(Piperazine derivative, 19)
Show SMILES C(CCCCc1ccccc1)CCCN1CCN(CCCCCCCCc2ccccc2)CC1
Show InChI InChI=1S/C32H50N2/c1(5-11-19-31-21-13-9-14-22-31)3-7-17-25-33-27-29-34(30-28-33)26-18-8-4-2-6-12-20-32-23-15-10-16-24-32/h9-10,13-16,21-24H,1-8,11-12,17-20,25-30H2
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n/an/a 2.20n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92948
PNG
(Piperazine derivative, 12)
Show SMILES O[C@@H](CCCCCCc1ccccc1)CN1CCN(C[C@@H](O)CCCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C32H50N2O2/c35-31(21-13-3-1-7-15-29-17-9-5-10-18-29)27-33-23-25-34(26-24-33)28-32(36)22-14-4-2-8-16-30-19-11-6-12-20-30/h5-6,9-12,17-20,31-32,35-36H,1-4,7-8,13-16,21-28H2/t31-,32-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92941
PNG
(Piperazine derivative, 5)
Show SMILES CCCCCCCCCCC(O)CN1CCN(CC(O)CCCCCCCCCC)CC1
Show InChI InChI=1S/C28H58N2O2/c1-3-5-7-9-11-13-15-17-19-27(31)25-29-21-23-30(24-22-29)26-28(32)20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92950
PNG
(Piperazine derivative, 14)
Show SMILES O[C@H](CCCCCCCc1ccccc1)CN1C[C@H]2C[C@@H]1CN2C[C@H](O)CCCCCCCc1ccccc1 |r|
Show InChI InChI=1S/C35H54N2O2/c38-34(23-15-5-1-3-9-17-30-19-11-7-12-20-30)28-36-26-33-25-32(36)27-37(33)29-35(39)24-16-6-2-4-10-18-31-21-13-8-14-22-31/h7-8,11-14,19-22,32-35,38-39H,1-6,9-10,15-18,23-29H2/t32-,33-,34-,35-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92956
PNG
(Piperazine derivative, 20)
Show SMILES C(CCCCN1CCN(CCCCCCCCCc2ccccc2)CC1)CCCCc1ccccc1
Show InChI InChI=1S/C34H54N2/c1(3-7-13-21-33-23-15-11-16-24-33)5-9-19-27-35-29-31-36(32-30-35)28-20-10-6-2-4-8-14-22-34-25-17-12-18-26-34/h11-12,15-18,23-26H,1-10,13-14,19-22,27-32H2
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n/an/a 3.60n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92947
PNG
(Piperazine derivative, 11)
Show SMILES O[C@H](CCCCCCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H62N2O2/c41-37(27-19-9-5-1-3-7-13-21-35-23-15-11-16-24-35)33-39-29-31-40(32-30-39)34-38(42)28-20-10-6-2-4-8-14-22-36-25-17-12-18-26-36/h11-12,15-18,23-26,37-38,41-42H,1-10,13-14,19-22,27-34H2/t37-,38-/m1/s1
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n/an/a 5.90n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92944
PNG
(Piperazine derivative, 8)
Show SMILES O[C@H](CCCCCc1ccccc1)CN1CCN(C[C@H](O)CCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C30H46N2O2/c33-29(19-11-3-9-17-27-13-5-1-6-14-27)25-31-21-23-32(24-22-31)26-30(34)20-12-4-10-18-28-15-7-2-8-16-28/h1-2,5-8,13-16,29-30,33-34H,3-4,9-12,17-26H2/t29-,30-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92954
PNG
(Piperazine derivative, 18)
Show SMILES C(CCCN1CCN(CCCCCCCc2ccccc2)CC1)CCCc1ccccc1
Show InChI InChI=1S/C30H46N2/c1(3-9-17-29-19-11-7-12-20-29)5-15-23-31-25-27-32(28-26-31)24-16-6-2-4-10-18-30-21-13-8-14-22-30/h7-8,11-14,19-22H,1-6,9-10,15-18,23-28H2
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n/an/a 12n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92942
PNG
(Piperazine derivative, 6)
Show SMILES CCCCCCCCCCCCCCC(O)CN1CCN(CC(O)CCCCCC)CC1
Show InChI InChI=1S/C28H58N2O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-28(32)26-30-23-21-29(22-24-30)25-27(31)19-17-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3
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n/an/a 26n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92943
PNG
(Piperazine derivative, 7)
Show SMILES CCCCCCCCCCCCCCCCC(O)CN1CCN(CC(O)CCCC)CC1
Show InChI InChI=1S/C28H58N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-28(32)26-30-23-21-29(22-24-30)25-27(31)19-6-4-2/h27-28,31-32H,3-26H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92951
PNG
(Piperazine derivative, 15)
Show SMILES CN(C[C@H](O)CCCCCCCc1ccccc1)[C@H]1CCCC[C@@H]1N(C)C[C@H](O)CCCCCCCc1ccccc1 |r|
Show InChI InChI=1S/C38H62N2O2/c1-39(31-35(41)27-17-7-3-5-11-21-33-23-13-9-14-24-33)37-29-19-20-30-38(37)40(2)32-36(42)28-18-8-4-6-12-22-34-25-15-10-16-26-34/h9-10,13-16,23-26,35-38,41-42H,3-8,11-12,17-22,27-32H2,1-2H3/t35-,36-,37+,38+/m1/s1
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n/an/a 670n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92953
PNG
(Piperazine derivative, 17)
Show SMILES C(CCC[C@H]1CC[C@@H](O1)[C@H]1CC[C@H](CCCCCCCc2ccccc2)O1)CCCc1ccccc1 |r|
Show InChI InChI=1S/C34H50O2/c1(3-9-17-29-19-11-7-12-20-29)5-15-23-31-25-27-33(35-31)34-28-26-32(36-34)24-16-6-2-4-10-18-30-21-13-8-14-22-30/h7-8,11-14,19-22,31-34H,1-6,9-10,15-18,23-28H2/t31-,32-,33+,34+/m0/s1
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n/an/a 930n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92958
PNG
(Piperazine derivative, 22)
Show SMILES C[N+]1(C[C@H](O)CCCCCc2ccccc2)CCN(C[C@H](O)CCCCCc2ccccc2)CC1 |r|
Show InChI InChI=1S/C31H49N2O2/c1-33(27-31(35)21-13-5-11-19-29-16-8-3-9-17-29)24-22-32(23-25-33)26-30(34)20-12-4-10-18-28-14-6-2-7-15-28/h2-3,6-9,14-17,30-31,34-35H,4-5,10-13,18-27H2,1H3/q+1/t30-,31-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92957
PNG
(Piperazine derivative, 21)
Show SMILES C(CCc1ccccc1)CN1CCN(CCCCc2ccccc2)CC1
Show InChI InChI=1S/C24H34N2/c1-3-11-23(12-4-1)15-7-9-17-25-19-21-26(22-20-25)18-10-8-16-24-13-5-2-6-14-24/h1-6,11-14H,7-10,15-22H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92959
PNG
(Piperazine derivative, 23)
Show SMILES C[N+]1(C[C@H](O)CCCCCc2ccccc2)CC[N+](C)(C[C@H](O)CCCCCc2ccccc2)CC1 |r,wU:21.22,wD:3.3,(-4.72,3.56,;-3.63,2.48,;-3.63,4.02,;-2.3,4.79,;-2.3,6.33,;-.96,4.02,;.37,4.79,;1.7,4.02,;3.04,4.79,;4.37,4.02,;5.71,4.79,;5.71,6.33,;7.04,7.1,;8.37,6.33,;8.37,4.79,;7.04,4.02,;-4.96,1.71,;-4.96,.17,;-3.63,-.6,;-4.72,-1.69,;-3.63,-2.14,;-2.3,-2.91,;-2.3,-4.45,;-.96,-2.14,;.37,-2.91,;1.7,-2.14,;3.04,-2.91,;4.37,-2.14,;5.71,-2.91,;5.71,-4.45,;7.04,-5.23,;8.37,-4.45,;8.37,-2.91,;7.04,-2.14,;-2.3,.17,;-2.3,1.71,)|
Show InChI InChI=1S/C32H52N2O2/c1-33(27-31(35)21-13-5-11-19-29-15-7-3-8-16-29)23-25-34(2,26-24-33)28-32(36)22-14-6-12-20-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-32,35-36H,5-6,11-14,19-28H2,1-2H3/q+2/t31-,32-,33?,34?/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92940
PNG
(Piperazine derivative, 4)
Show SMILES CCCCCC(O)CN1CCN(CC(O)CCCCC)CC1
Show InChI InChI=1S/C18H38N2O2/c1-3-5-7-9-17(21)15-19-11-13-20(14-12-19)16-18(22)10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3
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UniChem

Similars

Article
PubMed
n/an/a>2.20E+4n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
NADH-ubiquinone oxidoreductase chain 1


(Bos taurus (Bovine))
BDBM92952
PNG
(Piperazine derivative, 16)
Show SMILES CN(C)C[C@H](O)CCCCCCc1ccccc1 |r|
Show InChI InChI=1S/C16H27NO/c1-17(2)14-16(18)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12,16,18H,3-4,6,9-10,13-14H2,1-2H3/t16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Kyoto University



Assay Description
Inhibition assay using NADH-ubiquinone oxidoreductase (complex I).


Biochemistry 47: 10816-26 (2008)


Article DOI: 10.1021/bi8010362
BindingDB Entry DOI: 10.7270/Q2D50KKQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%