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Compile Data Set for Download or QSAR

Found 157 hits with Last Name = 'matharu' and Initial = 'ss'   
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
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283345
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H30I2N4O8/c1-10(2)19(23(37)26-11(3)21(35)28-14(9-30)8-18(32)33)29-22(36)17(27-12(4)31)7-13-5-15(24)20(34)16(25)6-13/h5-6,9-11,14,17,19,34H,7-8H2,1-4H3,(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t11-,14-,17-,19-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283348
PNG
((S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-...)
Show SMILES CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24)/t8-,9-,13-/m0/s1
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28n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283341
PNG
((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-pr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O7/c1-13(2)20(23(34)24-14(3)21(32)26-17(12-28)11-19(30)31)27-22(33)18(25-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17-18,20H,10-11H2,1-4H3,(H,24,34)(H,25,29)(H,26,32)(H,27,33)(H,30,31)/t14-,17-,18-,20-/m0/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283346
PNG
((S)-3-[(S)-2-({(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)28(5)14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(25-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,30)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283338
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-(Acetyl-methyl-amino)-3...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283343
PNG
(3-((S)-2-{(S)-2-[(S)-2-((S)-Acetylamino)-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=NNC(N)=O |w:34.35|
Show InChI InChI=1S/C24H35N7O8/c1-12(2)20(30-22(37)18(28-14(4)32)9-15-5-7-17(33)8-6-15)23(38)27-13(3)21(36)29-16(10-19(34)35)11-26-31-24(25)39/h5-8,11-13,16,18,20,33H,9-10H2,1-4H3,(H,27,38)(H,28,32)(H,29,36)(H,30,37)(H,34,35)(H3,25,31,39)/t13-,16-,18-,20-/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283350
PNG
((S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/t8-,10-,12-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283349
PNG
((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C18H23N3O7/c1-10(17(27)21-13(9-22)8-16(25)26)19-18(28)15(20-11(2)23)7-12-3-5-14(24)6-4-12/h3-6,9-10,13,15,24H,7-8H2,1-2H3,(H,19,28)(H,20,23)(H,21,27)(H,25,26)/t10-,13-,15-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283342
PNG
((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H27N3O7/c1-11(2)18(20(30)22-14(10-24)9-17(27)28)23-19(29)16(21-12(3)25)8-13-4-6-15(26)7-5-13/h4-7,10-11,14,16,18,26H,8-9H2,1-3H3,(H,21,25)(H,22,30)(H,23,29)(H,27,28)/t14-,16-,18-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283347
PNG
((S)-3-((S)-2-Acetylamino-propionylamino)-4-oxo-but...)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C9H14N2O5/c1-5(10-6(2)13)9(16)11-7(4-12)3-8(14)15/h4-5,7H,3H2,1-2H3,(H,10,13)(H,11,16)(H,14,15)/t5-,7-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50091562
PNG
(3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-ph...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C22H32N4O7/c1-12(2)19(22(33)24-13(3)20(31)23-10-9-18(29)30)26-21(32)17(25-14(4)27)11-15-5-7-16(28)8-6-15/h5-8,12-13,17,19,28H,9-11H2,1-4H3,(H,23,31)(H,24,33)(H,25,27)(H,26,32)(H,29,30)/t13-,17-,19-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283344
PNG
((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]1COC(=O)C1
Show InChI InChI=1S/C23H32N4O7/c1-12(2)20(23(33)24-13(3)21(31)26-16-10-19(30)34-11-16)27-22(32)18(25-14(4)28)9-15-5-7-17(29)8-6-15/h5-8,12-13,16,18,20,29H,9-11H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t13-,16-,18-,20-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283340
PNG
((S)-3-[((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)24(36)28(5)17(12-29)11-20(32)33)27-22(34)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283352
PNG
((S)-3-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H18N2O6/c1-9(19)16-13(6-10-2-4-12(20)5-3-10)15(23)17-11(8-18)7-14(21)22/h2-5,8,11,13,20H,6-7H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t11-,13-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283339
PNG
((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)C1
Show InChI InChI=1S/C23H33N5O6/c1-12(2)20(23(34)25-13(3)21(32)27-16-10-19(31)24-11-16)28-22(33)18(26-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,12-13,16,18,20,30H,9-11H2,1-4H3,(H,24,31)(H,25,34)(H,26,29)(H,27,32)(H,28,33)/t13-,16-,18-,20-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283351
PNG
((S)-3-[(S)-2-((S)-2-{[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)22(34)27-17(12-29)11-20(32)33)28(5)24(36)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054585
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-trifluoro...)
Show SMILES FC(F)(F)S(=O)(=O)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H11F3N2O4S/c15-14(16,17)24(22,23)10-5-3-9(4-6-10)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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n/an/a 3n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054573
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-trifluoro...)
Show SMILES FC(F)(F)Sc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H11F3N2O2S/c15-14(16,17)22-10-5-3-9(4-6-10)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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n/an/a 5n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054556
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-trifluoro...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H11F3N2O3/c15-14(16,17)22-10-5-3-9(4-6-10)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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n/an/a 5n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 9n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054590
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(3-methyl-4-...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1SC(F)(F)F
Show InChI InChI=1S/C15H13F3N2O2S/c1-8-6-10(4-5-12(8)23-15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,20,22)
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n/an/a 11n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054541
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(3-methyl-4-...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C(F)(F)C(F)(F)F
Show InChI InChI=1S/C16H13F5N2O2/c1-8-6-10(4-5-12(8)15(17,18)16(19,20)21)23-14(25)11(7-22)13(24)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,23,25)
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n/an/a 11n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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n/an/a 13n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054552
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsul...)
Show SMILES CSc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H14N2O2S/c1-19-11-6-4-10(5-7-11)16-14(18)12(8-15)13(17)9-2-3-9/h4-7,9,12H,2-3H2,1H3,(H,16,18)
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n/an/a 13n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054560
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(3-methyl-4-...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C(F)(F)F
Show InChI InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,20,22)
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n/an/a 14n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054581
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-trifluoro...)
Show SMILES FC(F)(F)S(=O)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H11F3N2O3S/c15-14(16,17)23(22)10-5-3-9(4-6-10)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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n/an/a 16n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054597
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(5-trifluoro...)
Show SMILES FC(F)(F)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)nc1
Show InChI InChI=1S/C13H10F3N3O2/c14-13(15,16)8-3-4-10(18-6-8)19-12(21)9(5-17)11(20)7-1-2-7/h3-4,6-7,9H,1-2H2,(H,18,19,21)
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n/an/a 17n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054574
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(3-methyl-4-...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1OC(F)(F)F
Show InChI InChI=1S/C15H13F3N2O3/c1-8-6-10(4-5-12(8)23-15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,20,22)
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n/an/a 18n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM29024
PNG
(CHEMBL141732 | cyanocyclopropylpropenamide, 4)
Show SMILES FC(F)(F)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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n/an/a 21n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054557
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-nitro-phe...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)C(=C=[N-])C(=[OH+])C2CC2)cc1
Show InChI InChI=1S/C13H10N3O4/c14-7-11(12(17)8-1-2-8)13(18)15-9-3-5-10(6-4-9)16(19)20/h3-6,8H,1-2H2,(H,15,18)/q-1/p+1
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n/an/a 21n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50407985
PNG
(CHEMBL2111978)
Show SMILES Clc1ccc(\C=C/c2ccc(NC(=O)C(C#N)C(=O)C3CC3)cc2)cc1
Show InChI InChI=1S/C21H17ClN2O2/c22-17-9-3-14(4-10-17)1-2-15-5-11-18(12-6-15)24-21(26)19(13-23)20(25)16-7-8-16/h1-6,9-12,16,19H,7-8H2,(H,24,26)/b2-1-
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n/an/a 22n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054600
PNG
((Z)-2-Cyano-3-hydroxy-penta-2,4-dienoic acid (4-tr...)
Show SMILES FC(F)(F)c1ccc(NC(=O)C(C#N)C(=O)C=C)cc1
Show InChI InChI=1S/C13H9F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h2-6,10H,1H2,(H,18,20)
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n/an/a 23n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054553
PNG
((Z)-2-Cyano-N-(4-cyano-3-methyl-phenyl)-3-cyclopro...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C#N
Show InChI InChI=1S/C15H13N3O2/c1-9-6-12(5-4-11(9)7-16)18-15(20)13(8-17)14(19)10-2-3-10/h4-6,10,13H,2-3H2,1H3,(H,18,20)
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n/an/a 28n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 30n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054594
PNG
((Z)-N-(4-Chloro-3-methyl-phenyl)-2-cyano-3-cyclopr...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1Cl
Show InChI InChI=1S/C14H13ClN2O2/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,17,19)
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n/an/a 33n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054553
PNG
((Z)-2-Cyano-N-(4-cyano-3-methyl-phenyl)-3-cyclopro...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C#N
Show InChI InChI=1S/C15H13N3O2/c1-9-6-12(5-4-11(9)7-16)18-15(20)13(8-17)14(19)10-2-3-10/h4-6,10,13H,2-3H2,1H3,(H,18,20)
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n/an/a 36n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054548
PNG
((Z)-N-(4-Bromo-phenyl)-2-cyano-3-cyclopropyl-3-hyd...)
Show SMILES Brc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C13H11BrN2O2/c14-9-3-5-10(6-4-9)16-13(18)11(7-15)12(17)8-1-2-8/h3-6,8,11H,1-2H2,(H,16,18)
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n/an/a 36n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054584
PNG
((Z)-N-(4-Chloro-phenyl)-2-cyano-3-cyclopropyl-3-hy...)
Show SMILES Clc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C13H11ClN2O2/c14-9-3-5-10(6-4-9)16-13(18)11(7-15)12(17)8-1-2-8/h3-6,8,11H,1-2H2,(H,16,18)
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n/an/a 36n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054549
PNG
((Z)-N-(5-Bromo-pyridin-2-yl)-2-cyano-3-cyclopropyl...)
Show SMILES Brc1ccc(NC(=O)C(C#N)C(=O)C2CC2)nc1
Show InChI InChI=1S/C12H10BrN3O2/c13-8-3-4-10(15-6-8)16-12(18)9(5-14)11(17)7-1-2-7/h3-4,6-7,9H,1-2H2,(H,15,16,18)
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n/an/a 37n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054594
PNG
((Z)-N-(4-Chloro-3-methyl-phenyl)-2-cyano-3-cyclopr...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1Cl
Show InChI InChI=1S/C14H13ClN2O2/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,17,19)
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n/an/a 40n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50407985
PNG
(CHEMBL2111978)
Show SMILES Clc1ccc(\C=C/c2ccc(NC(=O)C(C#N)C(=O)C3CC3)cc2)cc1
Show InChI InChI=1S/C21H17ClN2O2/c22-17-9-3-14(4-10-17)1-2-15-5-11-18(12-6-15)24-21(26)19(13-23)20(25)16-7-8-16/h1-6,9-12,16,19H,7-8H2,(H,24,26)/b2-1-
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n/an/a 40n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054564
PNG
((Z)-2-Cyano-3-cyclopropyl-N-(3-ethyl-4-trifluorome...)
Show SMILES CCc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C(F)(F)F
Show InChI InChI=1S/C16H15F3N2O2/c1-2-9-7-11(5-6-13(9)16(17,18)19)21-15(23)12(8-20)14(22)10-3-4-10/h5-7,10,12H,2-4H2,1H3,(H,21,23)
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n/an/a 40n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054587
PNG
((Z)-2-Cyano-N-(4-cyano-phenyl)-3-cyclopropyl-3-hyd...)
Show SMILES O=C(Nc1ccc(cc1)C#N)C(C#N)C(=O)C1CC1
Show InChI InChI=1S/C14H11N3O2/c15-7-9-1-5-11(6-2-9)17-14(19)12(8-16)13(18)10-3-4-10/h1-2,5-6,10,12H,3-4H2,(H,17,19)
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n/an/a 42n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM29024
PNG
(CHEMBL141732 | cyanocyclopropylpropenamide, 4)
Show SMILES FC(F)(F)c1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
Show InChI InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
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n/an/a 47n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054557
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(4-nitro-phe...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)C(=C=[N-])C(=[OH+])C2CC2)cc1
Show InChI InChI=1S/C13H10N3O4/c14-7-11(12(17)8-1-2-8)13(18)15-9-3-5-10(6-4-9)16(19)20/h3-6,8H,1-2H2,(H,15,18)/q-1/p+1
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n/an/a 50n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054578
PNG
((Z)-N-(4-Bromo-3-methyl-phenyl)-2-cyano-3-cyclopro...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1Br
Show InChI InChI=1S/C14H13BrN2O2/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,17,19)
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n/an/a 50n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50054587
PNG
((Z)-2-Cyano-N-(4-cyano-phenyl)-3-cyclopropyl-3-hyd...)
Show SMILES O=C(Nc1ccc(cc1)C#N)C(C#N)C(=O)C1CC1
Show InChI InChI=1S/C14H11N3O2/c15-7-9-1-5-11(6-2-9)17-14(19)12(8-16)13(18)10-3-4-10/h1-2,5-6,10,12H,3-4H2,(H,17,19)
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n/an/a 53n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054560
PNG
((Z)-2-Cyano-3-cyclopropyl-3-hydroxy-N-(3-methyl-4-...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C(F)(F)F
Show InChI InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,20,22)
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n/an/a 55n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50054578
PNG
((Z)-N-(4-Bromo-3-methyl-phenyl)-2-cyano-3-cyclopro...)
Show SMILES Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1Br
Show InChI InChI=1S/C14H13BrN2O2/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,17,19)
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n/an/a 63n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse


J Med Chem 39: 4608-21 (1996)


Article DOI: 10.1021/jm9604437
BindingDB Entry DOI: 10.7270/Q20G3KSX
More data for this
Ligand-Target Pair
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