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Compile Data Set for Download or QSAR

Found 18 hits of Enz. Inhib. data with enzyme = 'Dihydroorotate Dehydrogenase (DHODH)' and Substrate = 'BDBM16110'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16117
PNG
(3-{[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]...)
Show SMILES COc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(O)=O)c(F)c1F
Show InChI InChI=1S/C19H11F4NO4S/c1-28-10-5-3-2-4-8(10)11-12(20)14(22)16(15(23)13(11)21)24-18(25)9-6-7-29-17(9)19(26)27/h2-7H,1H3,(H,24,25)(H,26,27)
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n/an/a 1n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16115
PNG
(3-{[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoy...)
Show SMILES CCOc1cccc(c1)-c1cc(F)c(NC(=O)c2ccsc2C(O)=O)c(F)c1
Show InChI InChI=1S/C20H15F2NO4S/c1-2-27-13-5-3-4-11(8-13)12-9-15(21)17(16(22)10-12)23-19(24)14-6-7-28-18(14)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
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n/an/a 3n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 8n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16112
PNG
(2-{[2,3,5,6-tetrafluoro-4-(2-methoxyphenyl)phenyl]...)
Show SMILES COc1ccccc1-c1c(F)c(F)c(NC(=O)C2=C(CCC2)C(O)=O)c(F)c1F
Show InChI InChI=1S/C20H15F4NO4/c1-29-12-8-3-2-5-11(12)13-14(21)16(23)18(17(24)15(13)22)25-19(26)9-6-4-7-10(9)20(27)28/h2-3,5,8H,4,6-7H2,1H3,(H,25,26)(H,27,28)
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n/an/a 8n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16116
PNG
(3-{[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoy...)
Show SMILES CCOc1ccccc1-c1cc(F)c(NC(=O)c2ccsc2C(O)=O)c(F)c1
Show InChI InChI=1S/C20H15F2NO4S/c1-2-27-16-6-4-3-5-12(16)11-9-14(21)17(15(22)10-11)23-19(24)13-7-8-28-18(13)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
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n/an/a 9n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16121
PNG
(4-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phe...)
Show SMILES OC(=O)c1cscc1C(=O)Nc1c(F)cc(cc1F)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C19H10F5NO4S/c20-14-5-10(9-2-1-3-11(4-9)29-19(22,23)24)6-15(21)16(14)25-17(26)12-7-30-8-13(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
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n/an/a 10n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16120
PNG
(4-{[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoy...)
Show SMILES CCOc1ccccc1-c1cc(F)c(NC(=O)c2cscc2C(O)=O)c(F)c1
Show InChI InChI=1S/C20H15F2NO4S/c1-2-27-17-6-4-3-5-12(17)11-7-15(21)18(16(22)8-11)23-19(24)13-9-28-10-14(13)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
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n/an/a 10n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16118
PNG
(3-{[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl}t...)
Show SMILES COc1ccccc1-c1ccc(NC(=O)c2ccsc2C(O)=O)cc1Cl
Show InChI InChI=1S/C19H14ClNO4S/c1-25-16-5-3-2-4-13(16)12-7-6-11(10-15(12)20)21-18(22)14-8-9-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
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n/an/a 12n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16125
PNG
(4-{[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoy...)
Show SMILES CCOc1cccc(c1)-c1cc(F)c(NC(=O)c2cocc2C(O)=O)c(F)c1
Show InChI InChI=1S/C20H15F2NO5/c1-2-28-13-5-3-4-11(6-13)12-7-16(21)18(17(22)8-12)23-19(24)14-9-27-10-15(14)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
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n/an/a 16n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16114
PNG
(3-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}t...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2ccsc2C(O)=O)c(F)c1
Show InChI InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
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n/an/a 44n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16111
PNG
(2-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}c...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)C2=C(CCC2)C(O)=O)c(F)c1
Show InChI InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)
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n/an/a 134n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16113
PNG
(3-[(4-phenylphenyl)carbamoyl]thiophene-2-carboxyli...)
Show SMILES OC(=O)c1sccc1C(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H13NO3S/c20-17(15-10-11-23-16(15)18(21)22)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,19,20)(H,21,22)
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n/an/a 303n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16126
PNG
(4-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}f...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2cocc2C(O)=O)c(F)c1
Show InChI InChI=1S/C19H14FNO5/c1-25-13-4-2-3-11(7-13)12-5-6-17(16(20)8-12)21-18(22)14-9-26-10-15(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
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n/an/a 340n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16109
PNG
(2-[(4-phenylphenyl)carbamoyl]cyclopent-1-ene-1-car...)
Show SMILES OC(=O)C1=C(CCC1)C(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c21-18(16-7-4-8-17(16)19(22)23)20-15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H,20,21)(H,22,23)
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n/an/a 410n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16122
PNG
(3-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}t...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2c(csc2C(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)16-13(19(24)25)9-29-17(16)20(26)27/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
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n/an/a>1.00E+3n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16123
PNG
(3-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}t...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2cc(sc2C(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)13-9-16(19(24)25)29-17(13)20(26)27/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
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n/an/a>1.00E+3n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16124
PNG
(4-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}t...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)c2csc(C(O)=O)c2C(O)=O)c(F)c1
Show InChI InChI=1S/C20H14FNO6S/c1-28-12-4-2-3-10(7-12)11-5-6-15(14(21)8-11)22-18(23)13-9-29-17(20(26)27)16(13)19(24)25/h2-9H,1H3,(H,22,23)(H,24,25)(H,26,27)
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n/an/a>1.00E+3n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (human))
BDBM16119
PNG
(4-[(4-phenylphenyl)carbamoyl]thiophene-3-carboxyli...)
Show SMILES OC(=O)c1cscc1C(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H13NO3S/c20-17(15-10-23-11-16(15)18(21)22)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,19,20)(H,21,22)
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n/an/a 1.00E+3n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)