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Compile Data Set for Download or QSAR

Found 305 hits with Last Name = 'westwood' and Initial = 'r'   
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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PIM1 using full-length BAD as substrate

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248903
PNG
(CHEMBL4060012)
Show SMILES CN1CCN(CC1)c1cc(ccn1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C17H17N5OS3/c1-21-4-6-22(7-5-21)14-8-11(2-3-18-14)16-19-12(10-25-16)9-13-15(23)20-17(24)26-13/h2-3,8-10H,4-7H2,1H3,(H,20,23,24)/b13-9-
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n/an/a 1.40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PIM3 using full-length BAD as substrate

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248920
PNG
(CHEMBL4079975)
Show SMILES CN(C)S(=O)(=O)Nc1cccc(c1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C15H14N4O3S4/c1-19(2)26(21,22)18-10-5-3-4-9(6-10)14-16-11(8-24-14)7-12-13(20)17-15(23)25-12/h3-8,18H,1-2H3,(H,17,20,23)/b12-7-
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n/an/a 2.20n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248897
PNG
(CHEMBL4061984)
Show SMILES Oc1ccc(cc1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C13H8N2O2S3/c16-9-3-1-7(2-4-9)12-14-8(6-19-12)5-10-11(17)15-13(18)20-10/h1-6,16H,(H,15,17,18)/b10-5-
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n/an/a 2.40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248893
PNG
(CHEMBL4104431)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H7F3N2O2S3/c15-14(16,17)21-9-3-1-7(2-4-9)12-18-8(6-23-12)5-10-11(20)19-13(22)24-10/h1-6H,(H,19,20,22)/b10-5-
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n/an/a 2.90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248921
PNG
(CHEMBL4096030)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H10N2O3S4/c1-23(18,19)10-4-2-8(3-5-10)13-15-9(7-21-13)6-11-12(17)16-14(20)22-11/h2-7H,1H3,(H,16,17,20)/b11-6-
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n/an/a 3.60n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248898
PNG
(CHEMBL4083726)
Show SMILES Oc1cccc(c1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C13H8N2O2S3/c16-9-3-1-2-7(4-9)12-14-8(6-19-12)5-10-11(17)15-13(18)20-10/h1-6,16H,(H,15,17,18)/b10-5-
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50436459
PNG
(CHEMBL2396661)
Show SMILES Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(c1)C(C)(C)C(F)(F)F |r|
Show InChI InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of P13Kalpha (unknown origin)

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PIM2 using full-length BAD as substrate

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248904
PNG
(CHEMBL4069560)
Show SMILES O=C1NC(=S)S\C1=C/c1csc(n1)-c1ccccc1
Show InChI InChI=1S/C13H8N2OS3/c16-11-10(19-13(17)15-11)6-9-7-18-12(14-9)8-4-2-1-3-5-8/h1-7H,(H,15,16,17)/b10-6-
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n/an/a 6.70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248863
PNG
(CHEMBL4087322)
Show SMILES O=C1NC(=S)S\C1=C/c1csc(n1)-c1ccco1
Show InChI InChI=1S/C11H6N2O2S3/c14-9-8(18-11(16)13-9)4-6-5-17-10(12-6)7-2-1-3-15-7/h1-5H,(H,13,14,16)/b8-4-
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n/an/a 6.70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248892
PNG
(CHEMBL4074078)
Show SMILES O=C1NC(=S)S\C1=C/c1csc(n1)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C19H19N3OS3/c23-17-16(26-19(24)21-17)10-15-12-25-18(20-15)14-6-4-13(5-7-14)11-22-8-2-1-3-9-22/h4-7,10,12H,1-3,8-9,11H2,(H,21,23,24)/b16-10-
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n/an/a 6.80n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50364776
PNG
(CHEMBL1952141 | CHEMBL1952329)
Show SMILES CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
Show InChI InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
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n/an/a 7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged PIM1 expressed in Escherichia coli using LKKRNRTLTV as substrate measured after 40 ...

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248894
PNG
(CHEMBL4060062)
Show SMILES O=C1NC(=S)S\C1=C/c1csc(n1)-c1cccc(c1)N1CCCCC1
Show InChI InChI=1S/C18H17N3OS3/c22-16-15(25-18(23)20-16)10-13-11-24-17(19-13)12-5-4-6-14(9-12)21-7-2-1-3-8-21/h4-6,9-11H,1-3,7-8H2,(H,20,22,23)/b15-10-
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n/an/a 7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248899
PNG
(CHEMBL4069566)
Show SMILES Oc1ccccc1-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C13H8N2O2S3/c16-9-4-2-1-3-8(9)12-14-7(6-19-12)5-10-11(17)15-13(18)20-10/h1-6,16H,(H,15,17,18)/b10-5-
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n/an/a 8n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248860
PNG
(CHEMBL4077499)
Show SMILES FC(F)(F)c1ccccc1-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H7F3N2OS3/c15-14(16,17)9-4-2-1-3-8(9)12-18-7(6-22-12)5-10-11(20)19-13(21)23-10/h1-6H,(H,19,20,21)/b10-5-
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n/an/a 9.20n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248922
PNG
(CHEMBL4077328)
Show SMILES COc1ccc(cc1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H10N2O2S3/c1-18-10-4-2-8(3-5-10)13-15-9(7-20-13)6-11-12(17)16-14(19)21-11/h2-7H,1H3,(H,16,17,19)/b11-6-
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n/an/a 11n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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 (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248901
PNG
(CHEMBL4075979)
Show SMILES COc1ccccc1-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H10N2O2S3/c1-18-10-5-3-2-4-9(10)13-15-8(7-20-13)6-11-12(17)16-14(19)21-11/h2-7H,1H3,(H,16,17,19)/b11-6-
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n/an/a 11n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248923
PNG
(CHEMBL4075290)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H7F3N2OS3/c15-14(16,17)8-3-1-7(2-4-8)12-18-9(6-22-12)5-10-11(20)19-13(21)23-10/h1-6H,(H,19,20,21)/b10-5-
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n/an/a 16n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248900
PNG
(CHEMBL4075977)
Show SMILES COc1cccc(c1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H10N2O2S3/c1-18-10-4-2-3-8(5-10)13-15-9(7-20-13)6-11-12(17)16-14(19)21-11/h2-7H,1H3,(H,16,17,19)/b11-6-
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n/an/a 21n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248864
PNG
(CHEMBL4090574)
Show SMILES O=C1NC(=S)S\C1=C/c1csc(n1)-c1ccsc1
Show InChI InChI=1S/C11H6N2OS4/c14-9-8(18-11(15)13-9)3-7-5-17-10(12-7)6-1-2-16-4-6/h1-5H,(H,13,14,15)/b8-3-
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n/an/a 25n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248895
PNG
(CHEMBL4088298)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C14H11N3O3S4/c1-24(19,20)17-9-4-2-3-8(5-9)13-15-10(7-22-13)6-11-12(18)16-14(21)23-11/h2-7,17H,1H3,(H,16,18,21)/b11-6-
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n/an/a 25n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248896
PNG
(CHEMBL4068718)
Show SMILES Clc1cccc(c1)-c1nc(\C=C2/SC(=S)NC2=O)cs1
Show InChI InChI=1S/C13H7ClN2OS3/c14-8-3-1-2-7(4-8)12-15-9(6-19-12)5-10-11(17)16-13(18)20-10/h1-6H,(H,16,17,18)/b10-5-
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n/an/a 36n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50248865
PNG
(CHEMBL4069055)
Show SMILES Cn1c(\C=C2/SC(=S)NC2=O)cc2sccc12
Show InChI InChI=1S/C11H8N2OS3/c1-13-6(4-8-7(13)2-3-16-8)5-9-10(14)12-11(15)17-9/h2-5H,1H3,(H,12,14,15)/b9-5-
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n/an/a 36n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay

Bioorg Med Chem 25: 2657-2665 (2017)


Article DOI: 10.1016/j.bmc.2017.02.056
BindingDB Entry DOI: 10.7270/Q2CV4M5V
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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 (quinone), mitochondrial


(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
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