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Compile Data Set for Download or QSAR

Found 348 hits with Last Name = 'harada' and Initial = 's'   
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
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM403740
PNG
(6-Chloro-7-((3-(cyclopropylmethyl)-7-methyl-3H-imi...)
Show SMILES CN1C(=O)COc2cc(Nc3cc(C)c4ncn(CC5CC5)c4n3)c(Cl)cc12
Show InChI InChI=1S/C20H20ClN5O2/c1-11-5-17(24-20-19(11)22-10-26(20)8-12-3-4-12)23-14-7-16-15(6-13(14)21)25(2)18(27)9-28-16/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,23,24)
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0.900n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400239
PNG
(7-((1-(2-Cyclopropylethyl)-5-fluoro-1H-benzo[d]imi...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CCC5CC5)cnc4cc3F)cnc12
Show InChI InChI=1S/C20H20FN5O2/c1-25-19(27)10-28-18-6-13(9-22-20(18)25)24-15-8-17-16(7-14(15)21)23-11-26(17)5-4-12-2-3-12/h6-9,11-12,24H,2-5,10H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400243
PNG
(6-((3-(Cyclopropylmethyl)-7-methyl-3H-imidazo[4,5-...)
Show SMILES CN1C(=O)COc2nc(Nc3cc(C)c4ncn(CC5CC5)c4n3)ccc12
Show InChI InChI=1S/C19H20N6O2/c1-11-7-15(22-18-17(11)20-10-25(18)8-12-3-4-12)21-14-6-5-13-19(23-14)27-9-16(26)24(13)2/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,21,22,23)
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6.40n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400238
PNG
(7-((1-((3,3-Difluorocyclobutyl)methyl)-5-fluoro-1H...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC(F)(F)C5)cnc4cc3F)cnc12
Show InChI InChI=1S/C20H18F3N5O2/c1-27-18(29)9-30-17-2-12(7-24-19(17)27)26-14-4-16-15(3-13(14)21)25-10-28(16)8-11-5-20(22,23)6-11/h2-4,7,10-11,26H,5-6,8-9H2,1H3
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6.70n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400240
PNG
(7-((1-(Cyclopropylmethyl)-5-fluoro-4-methyl-1H-ben...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4c(C)c3F)cnc12
Show InChI InChI=1S/C20H20FN5O2/c1-11-18(21)14(6-15-19(11)23-10-26(15)8-12-3-4-12)24-13-5-16-20(22-7-13)25(2)17(27)9-28-16/h5-7,10,12,24H,3-4,8-9H2,1-2H3
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11.8n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400242
PNG
(N-(6-(1H-Imidazol-1-yl)pyridin-3-yl)-3-(cyclopropy...)
Show SMILES Cc1cc(Nc2ccc(nc2)-n2ccnc2)nc2n(CC3CC3)cnc12
Show InChI InChI=1S/C19H19N7/c1-13-8-16(24-19-18(13)22-12-26(19)10-14-2-3-14)23-15-4-5-17(21-9-15)25-7-6-20-11-25/h4-9,11-12,14H,2-3,10H2,1H3,(H,23,24)
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18.4n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400234
PNG
(7-((1-(Cyclopropylmethyl)-1H-imidazo[4,5-b]pyrazin...)
Show SMILES CN1C(=O)COc2cc(Nc3cnc4ncn(CC5CC5)c4n3)ccc12
Show InChI InChI=1S/C18H18N6O2/c1-23-13-5-4-12(6-14(13)26-9-16(23)25)21-15-7-19-17-18(22-15)24(10-20-17)8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)
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24n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400241
PNG
(7-((3-(Cyclopropylmethyl)-3H-imidazo[4,5-b]pyridin...)
Show SMILES CN1C(=O)COc2ncc(Nc3ccc4ncn(CC5CC5)c4n3)cc12
Show InChI InChI=1S/C18H18N6O2/c1-23-14-6-12(7-19-18(14)26-9-16(23)25)21-15-5-4-13-17(22-15)24(10-20-13)8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)
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34.6n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400236
PNG
(7-((9-(Cyclopropylmethyl)-9H-purin-2-yl)amino)-4-(...)
Show SMILES COCCN1C(=O)COc2cc(Nc3ncc4ncn(CC5CC5)c4n3)ccc12
Show InChI InChI=1S/C20H22N6O3/c1-28-7-6-26-16-5-4-14(8-17(16)29-11-18(26)27)23-20-21-9-15-19(24-20)25(12-22-15)10-13-2-3-13/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,23,24)
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38n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400233
PNG
(4-Cyclopropyl-7-((1-(cyclopropylmethyl)-1H-imidazo...)
Show SMILES O=C1COc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc2N1C1CC1
Show InChI InChI=1S/C21H21N5O2/c27-21-11-28-19-7-14(3-6-17(19)26(21)15-4-5-15)24-20-8-18-16(9-22-20)23-12-25(18)10-13-1-2-13/h3,6-9,12-13,15H,1-2,4-5,10-11H2,(H,22,24)
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38.8n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-3


(Homo sapiens (Human))
BDBM400235
PNG
(6-((1-(Cyclopropylmethyl)-1H-imidazo[4,5-b]pyrazin...)
Show SMILES Cn1c2ccc(Nc3cnc4ncn(CC5CC5)c4n3)cc2oc1=O
Show InChI InChI=1S/C17H16N6O2/c1-22-12-5-4-11(6-13(12)25-17(22)24)20-14-7-18-15-16(21-14)23(9-19-15)8-10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,20,21)
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42n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50134782
PNG
(6-amino-9-[(Z)-(2-{[(1,2,3,3-tetrahydroxy-1,2,3-tr...)
Show SMILES Nc1ncnc2n(\C=C3\CC3COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc12
Show InChI InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-
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320n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211727
PNG
(CHEMBL3974614)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O4/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25)
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485n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50164644
PNG
(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
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500n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (RT M184V)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50164644
PNG
(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
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510n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50164644
PNG
(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (RT M184I)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50134782
PNG
(6-amino-9-[(Z)-(2-{[(1,2,3,3-tetrahydroxy-1,2,3-tr...)
Show SMILES Nc1ncnc2n(\C=C3\CC3COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc12
Show InChI InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-
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1.70E+3n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (RT M184V)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211940
PNG
(CHEMBL3966747)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C21H16N2O4/c24-19-17(18(20(25)26)22-21(27)23-19)10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,11H,9-10H2,(H,25,26)(H2,22,23,24,27)
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2.07E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50134782
PNG
(6-amino-9-[(Z)-(2-{[(1,2,3,3-tetrahydroxy-1,2,3-tr...)
Show SMILES Nc1ncnc2n(\C=C3\CC3COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc12
Show InChI InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-
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2.40E+3n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (RT M184I)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211954
PNG
(CHEMBL3901542)
Show SMILES NCCO.Cc1ccc(CCc2c([nH]c(=O)[nH]c2=O)C(O)=O)cc1
Show InChI InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)
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2.88E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Alternative oxidase, mitochondrial


(Trypanosoma brucei brucei)
BDBM50459787
PNG
(CHEMBL4206503)
Show SMILES CC(C)=CCOc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C12H14O4/c1-8(2)5-6-16-9-3-4-10(12(14)15)11(13)7-9/h3-5,7,13H,6H2,1-2H3,(H,14,15)
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5.00E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma brucei brucei 427 alternative oxidase expressed in Escherichia coli BL21 cells using ubiquinol-1 as subst...


ACS Med Chem Lett 9: 923-928 (2018)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211709
PNG
(CHEMBL3926030)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6N2O4/c16-14(17,18)7-3-6(4-8(5-7)15(19,20)21)1-2-9-10(12(25)26)22-13(27)23-11(9)24/h3-5H,1-2H2,(H,25,26)(H2,22,23,24,27)
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5.70E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211702
PNG
(CHEMBL3962745)
Show SMILES NCCO.COc1ccc2ccc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)cc2c1
Show InChI InChI=1S/C18H16N2O5/c1-25-13-6-5-11-4-2-10(8-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)
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6.65E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211957
PNG
(CHEMBL3943890)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H16N2O5/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)26-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25)
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8.30E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211731
PNG
(CHEMBL3892598)
Show SMILES NCCO.CC(C)(C)c1ccc(CCc2c([nH]c(=O)[nH]c2=O)C(O)=O)cc1
Show InChI InChI=1S/C17H20N2O4/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)
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8.40E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50134783
PNG
(6-amino-9-[(E)-(2-{[(1,2,3,3-tetrahydroxy-1,2,3-tr...)
Show SMILES Nc1ncnc2n(\C=C3/CC3COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc12
Show InChI InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2+
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1.00E+4n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211716
PNG
(CHEMBL3973700)
Show SMILES NCCO.COc1ccc2c(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)cccc2c1
Show InChI InChI=1S/C18H16N2O5/c1-25-12-6-8-13-10(3-2-4-11(13)9-12)5-7-14-15(17(22)23)19-18(24)20-16(14)21/h2-4,6,8-9H,5,7H2,1H3,(H,22,23)(H2,19,20,21,24)
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1.02E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211943
PNG
(CHEMBL3914213)
Show SMILES NCCO.COc1cccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc12
Show InChI InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-9-10(5-7-12(11)14)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
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1.03E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211705
PNG
(CHEMBL3964957)
Show SMILES NCCO.COc1cccc2ccc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)cc12
Show InChI InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-7-5-10(9-13(11)14)6-8-12-15(17(22)23)19-18(24)20-16(12)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
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1.13E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211959
PNG
(CHEMBL3955099)
Show SMILES NCCO.COC(=O)c1cccc2cc(CCCCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc12
Show InChI InChI=1S/C21H20N2O6/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28)
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1.20E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211710
PNG
(CHEMBL3936361)
Show SMILES NCCO.COCOc1ccc2ccc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)cc2c1
Show InChI InChI=1S/C19H18N2O6/c1-26-10-27-14-6-5-12-4-2-11(8-13(12)9-14)3-7-15-16(18(23)24)20-19(25)21-17(15)22/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,24)(H2,20,21,22,25)
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1.58E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211942
PNG
(CHEMBL3935254)
Show SMILES NCCO.COc1cc2ccccc2cc1CCc1c([nH]c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C18H16N2O5/c1-25-14-9-11-5-3-2-4-10(11)8-12(14)6-7-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,24)
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1.99E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50212058
PNG
(CHEMBL3928909)
Show SMILES NCCO.CN(C)C(=O)c1cccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc12
Show InChI InChI=1S/C20H19N3O5/c1-23(2)18(25)14-5-3-4-12-10-11(6-8-13(12)14)7-9-15-16(19(26)27)21-20(28)22-17(15)24/h3-6,8,10H,7,9H2,1-2H3,(H,26,27)(H2,21,22,24,28)
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2.02E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211695
PNG
(CHEMBL3933268)
Show SMILES NCCO.COC(=O)c1cccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc12
Show InChI InChI=1S/C19H16N2O6/c1-27-18(25)13-4-2-3-11-9-10(5-7-12(11)13)6-8-14-15(17(23)24)20-19(26)21-16(14)22/h2-5,7,9H,6,8H2,1H3,(H,23,24)(H2,20,21,22,26)
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2.22E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211712
PNG
(CHEMBL3905364)
Show SMILES NCCO.COCOc1cc2ccccc2cc1CCc1c([nH]c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C19H18N2O6/c1-26-10-27-15-9-12-5-3-2-4-11(12)8-13(15)6-7-14-16(18(23)24)20-19(25)21-17(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,23,24)(H2,20,21,22,25)
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2.22E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211715
PNG
(CHEMBL3925700)
Show SMILES NCCO.COc1ccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C18H16N2O5/c1-25-13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)
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2.31E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211939
PNG
(CHEMBL3984245)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc2ccccc2c1
Show InChI InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)
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2.31E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50212059
PNG
(CHEMBL3945267)
Show SMILES NCCO.COc1ccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)c(OC)cc2c1
Show InChI InChI=1S/C19H18N2O6/c1-26-13-5-3-10-7-11(15(27-2)9-12(10)8-13)4-6-14-16(18(23)24)20-19(25)21-17(14)22/h3,5,7-9H,4,6H2,1-2H3,(H,23,24)(H2,20,21,22,25)
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2.39E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211714
PNG
(CHEMBL3938624)
Show SMILES NCCO.COC(=O)c1ccc2cc(CCCCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C21H20N2O6/c1-29-20(27)15-9-8-13-10-12(6-7-14(13)11-15)4-2-3-5-16-17(19(25)26)22-21(28)23-18(16)24/h6-11H,2-5H2,1H3,(H,25,26)(H2,22,23,24,28)
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2.61E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211941
PNG
(CHEMBL3904389)
Show SMILES NCCO.COc1ccc2cccc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)c2c1
Show InChI InChI=1S/C18H16N2O5/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)6-8-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
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3.41E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50212056
PNG
(CHEMBL3960727)
Show SMILES NCCO.COC(=O)c1ccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C19H16N2O6/c1-27-18(25)13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(23)24)20-19(26)21-16(14)22/h2,4-6,8-9H,3,7H2,1H3,(H,23,24)(H2,20,21,22,26)
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3.88E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211787
PNG
(CHEMBL3986776)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H11F3N2O5/c15-14(16,17)24-8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)
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4.12E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50134783
PNG
(6-amino-9-[(E)-(2-{[(1,2,3,3-tetrahydroxy-1,2,3-tr...)
Show SMILES Nc1ncnc2n(\C=C3/CC3COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc12
Show InChI InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2+
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5.20E+4n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (RT M184V)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50134783
PNG
(6-amino-9-[(E)-(2-{[(1,2,3,3-tetrahydroxy-1,2,3-tr...)
Show SMILES Nc1ncnc2n(\C=C3/CC3COP(O)(=O)P(O)(=O)P(O)(O)=O)cnc12
Show InChI InChI=1S/C10H14N5O8P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-25(19,20)26(21,22)24(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2+
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7.10E+4n/an/an/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (RT M184I)


J Med Chem 46: 4799-802 (2003)


Article DOI: 10.1021/jm030048y
BindingDB Entry DOI: 10.7270/Q2D50NQB
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211947
PNG
(CHEMBL3901641)
Show SMILES NCCO.COC(=O)c1cccc(CCCCc2c([nH]c(=O)[nH]c2=O)C(O)=O)c1
Show InChI InChI=1S/C17H18N2O6/c1-25-16(23)11-7-4-6-10(9-11)5-2-3-8-12-13(15(21)22)18-17(24)19-14(12)20/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22)(H2,18,19,20,24)
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7.35E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211697
PNG
(CHEMBL3981004)
Show SMILES NCCO.NCCO.OC(=O)c1cccc2cc(CCCCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc12
Show InChI InChI=1S/C20H18N2O6/c23-17-15(16(19(26)27)21-20(28)22-17)6-2-1-4-11-8-9-13-12(10-11)5-3-7-14(13)18(24)25/h3,5,7-10H,1-2,4,6H2,(H,24,25)(H,26,27)(H2,21,22,23,28)
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7.60E+4n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211696
PNG
(CHEMBL3956130)
Show SMILES NCCO.COC(=O)c1ccccc1CCCCc1c([nH]c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C17H18N2O6/c1-25-16(23)11-8-4-2-6-10(11)7-3-5-9-12-13(15(21)22)18-17(24)19-14(12)20/h2,4,6,8H,3,5,7,9H2,1H3,(H,21,22)(H2,18,19,20,24)
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1.02E+5n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211692
PNG
(CHEMBL3944370)
Show SMILES NCCO.NCCO.OC(=O)c1ccc(CCc2c([nH]c(=O)[nH]c2=O)C(O)=O)cc1
Show InChI InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
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>1.25E+5n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211694
PNG
(CHEMBL3917382)
Show SMILES NCCO.COCOc1ccc2cc(CCc3c([nH]c(=O)[nH]c3=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C19H18N2O6/c1-26-10-27-14-6-5-12-8-11(2-4-13(12)9-14)3-7-15-16(18(23)24)20-19(25)21-17(15)22/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,24)(H2,20,21,22,25)
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1.39E+5n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50211745
PNG
(CHEMBL3899009)
Show SMILES NCCO.OC(=O)c1[nH]c(=O)[nH]c(=O)c1CCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23)
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1.42E+5n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Inhibition of human dihydroorotate dehydrogenase assessed as reduction in orotate production using L-dihydroorotate as substrate measured after 20 mi...


Bioorg Med Chem 25: 1465-1470 (2017)


Article DOI: 10.1016/j.bmc.2017.01.009
BindingDB Entry DOI: 10.7270/Q2CC12TS
More data for this
Ligand-Target Pair
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