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Compile Data Set for Download or QSAR

Found 17181 hits from Broad Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192712
PNG
(HG-9-91-01 (1))
Show SMILES COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(cc3)N3CCN(C)CC3)ncn2)c(OC)c1
Show InChI InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
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n/an/a 3.5n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


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



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192714
PNG
(YKL-05-095 (3))
Show SMILES COc1ccc(nc1)N1C(=O)N(Cc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12)c1c(C)cccc1Cl
Show InChI InChI=1S/C30H31ClN8O2/c1-20-5-4-6-25(31)27(20)38-19-21-17-33-29(34-22-7-9-23(10-8-22)37-15-13-36(2)14-16-37)35-28(21)39(30(38)40)26-12-11-24(41-3)18-32-26/h4-12,17-18H,13-16,19H2,1-3H3,(H,33,34,35)
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n/an/a 6n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


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



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH expressed in baculovirus infected insect cells using dihydroorotate as substrate in presence of quinone by dich...


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192713
PNG
(HG-9-91-01 derivative, 2)
Show SMILES COc1ccc(N2C(=O)N(Cc3cnc(Nc4ccc(cc4)N4CCN(C)CC4)nc23)c2c(C)cccc2Cl)c(OC)c1
Show InChI InChI=1S/C32H34ClN7O3/c1-21-6-5-7-26(33)29(21)39-20-22-19-34-31(35-23-8-10-24(11-9-23)38-16-14-37(2)15-17-38)36-30(22)40(32(39)41)27-13-12-25(42-3)18-28(27)43-4/h5-13,18-19H,14-17,20H2,1-4H3,(H,34,35,36)
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n/an/a 19.5n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192715
PNG
(YKL-05-096 (4))
Show SMILES COc1ccc(nc1)N1C(=O)N(Cc2cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc12)c1c(C)cccc1Cl
Show InChI InChI=1S/C31H33ClN8O3/c1-20-6-5-7-24(32)28(20)39-19-21-17-34-30(36-29(21)40(31(39)41)27-11-9-23(42-3)18-33-27)35-25-10-8-22(16-26(25)43-4)38-14-12-37(2)13-15-38/h5-11,16-18H,12-15,19H2,1-4H3,(H,34,35,36)
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n/an/a 34n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192716
PNG
(YKL-05-099 (5))
Show SMILES COc1ccc(nc1)N1C(=O)N(Cc2cnc(Nc3ccc(cc3OC)C3CCN(C)CC3)nc12)c1c(C)cccc1Cl
Show InChI InChI=1S/C32H34ClN7O3/c1-20-6-5-7-25(33)29(20)39-19-23-17-35-31(37-30(23)40(32(39)41)28-11-9-24(42-3)18-34-28)36-26-10-8-22(16-27(26)43-4)21-12-14-38(2)15-13-21/h5-11,16-18,21H,12-15,19H2,1-4H3,(H,35,36,37)
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n/an/a 40n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192717
PNG
(HG-9-91-01 derivative, 6)
Show SMILES CCOc1cc(ccc1Nc1ncc2CN(C(=O)N(c3ccc(OC)cn3)c2n1)c1c(C)cccc1Cl)C1CCN(C)CC1
Show InChI InChI=1S/C33H36ClN7O3/c1-5-44-28-17-23(22-13-15-39(3)16-14-22)9-11-27(28)37-32-36-18-24-20-40(30-21(2)7-6-8-26(30)34)33(42)41(31(24)38-32)29-12-10-25(43-4)19-35-29/h6-12,17-19,22H,5,13-16,20H2,1-4H3,(H,36,37,38)
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n/an/a 150n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201619
PNG
(CHEMBL1237007)
Show SMILES OC(=O)c1cccnc1Nc1ccc(Cl)cc1
Show InChI InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
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n/an/a 400n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50385716
PNG
(CHEMBL2043303)
Show SMILES OC(=O)c1ccccc1Nc1ccc(Cl)cc1
Show InChI InChI=1S/C13H10ClNO2/c14-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
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n/an/a 420n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201622
PNG
(CHEMBL3914938)
Show SMILES OC(=O)c1cccnc1Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C13H9F3N2O3/c14-13(15,16)21-9-5-3-8(4-6-9)18-11-10(12(19)20)2-1-7-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 500n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201636
PNG
(CHEMBL3184132)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
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n/an/a 560n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 850n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201627
PNG
(CHEMBL3184096)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H21F3N2O2/c22-21(23,24)16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
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n/an/a 910n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201620
PNG
(CHEMBL3186954)
Show SMILES Clc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H21ClN2O2/c21-16-10-8-15(9-11-16)20(25)22-13-12-19(24)23-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,22,25)(H,23,24)/t18-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201628
PNG
(CHEMBL3188954)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H20Cl2N2O2/c21-16-9-8-14(12-17(16)22)20(26)23-11-10-19(25)24-18-7-3-5-13-4-1-2-6-15(13)18/h1-2,4,6,8-9,12,18H,3,5,7,10-11H2,(H,23,26)(H,24,25)/t18-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 1.88E+3n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201626
PNG
(CHEMBL3184332)
Show SMILES Cc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H24N2O2/c1-15-9-11-17(12-10-15)21(25)22-14-13-20(24)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,19H,4,6,8,13-14H2,1H3,(H,22,25)(H,23,24)/t19-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201615
PNG
(CHEMBL3188811)
Show SMILES FC1(F)Oc2ccc(cc2O1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H20F2N2O4/c22-21(23)28-17-9-8-14(12-18(17)29-21)20(27)24-11-10-19(26)25-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16H,3,5,7,10-11H2,(H,24,27)(H,25,26)/t16-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201610
PNG
(CHEMBL3916793)
Show SMILES OC(=O)c1cccnc1Nc1ccc(F)cc1
Show InChI InChI=1S/C12H9FN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201617
PNG
(CHEMBL3187986)
Show SMILES COc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H24N2O3/c1-26-17-11-9-16(10-12-17)21(25)22-14-13-20(24)23-19-8-4-6-15-5-2-3-7-18(15)19/h2-3,5,7,9-12,19H,4,6,8,13-14H2,1H3,(H,22,25)(H,23,24)/t19-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Histone deacetylase 8 (HDAC8)


(Homo sapiens (Human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 3.89E+3n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192718
PNG
(HG-9-91-01 derivative, 7)
Show SMILES COc1ccc(nc1)N1C(=O)N(Cc2cnc(Nc3ccc(cc3OC(C)C)C3CCN(C)CC3)nc12)c1c(C)cccc1C
Show InChI InChI=1S/C35H41N7O3/c1-22(2)45-30-18-26(25-14-16-40(5)17-15-25)10-12-29(30)38-34-37-19-27-21-41(32-23(3)8-7-9-24(32)4)35(43)42(33(27)39-34)31-13-11-28(44-6)20-36-31/h7-13,18-20,22,25H,14-17,21H2,1-6H3,(H,37,38,39)
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n/an/a>7.00E+3n/an/an/an/an/an/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201621
PNG
(CHEMBL3186409)
Show SMILES Clc1cccc(c1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H21ClN2O2/c21-16-8-3-7-15(13-16)20(25)22-12-11-19(24)23-18-10-4-6-14-5-1-2-9-17(14)18/h1-3,5,7-9,13,18H,4,6,10-12H2,(H,22,25)(H,23,24)/t18-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201618
PNG
(CHEBI:76138 | FLUNIXIN | Flunixin | SCH-14714)
Show SMILES Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
Show InChI InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Histone deacetylase 7 (HDAC7)


(Homo sapiens (human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 8.44E+3n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201613
PNG
(CHEMBL3183877)
Show SMILES O=C(CCNC(=O)c1ccc(cc1)C#N)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H21N3O2/c22-14-15-8-10-17(11-9-15)21(26)23-13-12-20(25)24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-11,19H,3,5,7,12-13H2,(H,23,26)(H,24,25)/t19-/m1/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201632
PNG
(CHEMBL3185911)
Show SMILES Fc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H21FN2O2/c21-16-10-8-15(9-11-16)20(25)22-13-12-19(24)23-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,22,25)(H,23,24)/t18-/m1/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM69369
PNG
(2-(4-methoxyanilino)benzoic acid | 2-(p-anisidino)...)
Show SMILES COc1ccc(Nc2ccccc2C(O)=O)cc1
Show InChI InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201625
PNG
(CHEMBL3907085)
Show SMILES O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H22N2O2/c23-19(13-14-21-20(24)16-8-2-1-3-9-16)22-18-12-6-10-15-7-4-5-11-17(15)18/h1-5,7-9,11,18H,6,10,12-14H2,(H,21,24)(H,22,23)/t18-/m1/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201612
PNG
(CHEBI:76200 | CLONIXIN | Clonixin | SCH-10304)
Show SMILES Cc1c(Cl)cccc1Nc1ncccc1C(O)=O
Show InChI InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 1.38E+4n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201635
PNG
(CHEMBL3944693)
Show SMILES OC(=O)c1cccnc1Nc1ccccc1
Show InChI InChI=1S/C12H10N2O2/c15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)
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n/an/a 1.74E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201623
PNG
(CHEMBL3891124)
Show SMILES OC(=O)c1cccnc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C12H8ClNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201624
PNG
(CHEMBL3961002)
Show SMILES OC(=O)c1ccc(Cl)cc1Nc1ccccc1
Show InChI InChI=1S/C13H10ClNO2/c14-9-6-7-11(13(16)17)12(8-9)15-10-4-2-1-3-5-10/h1-8,15H,(H,16,17)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201629
PNG
(CHEMBL3184312)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C19H18Cl2N2O2/c20-15-9-8-13(10-16(15)21)19(25)22-11-18(24)23-17-7-3-5-12-4-1-2-6-14(12)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H,22,25)(H,23,24)/t17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201630
PNG
(CHEMBL3910911)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)NCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H19F3N2O2/c21-20(22,23)15-10-8-14(9-11-15)19(27)24-12-18(26)25-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17H,3,5,7,12H2,(H,24,27)(H,25,26)/t17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201631
PNG
(CHEMBL3900161)
Show SMILES Clc1ccc(cc1)C(=O)NCCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H23ClN2O2/c22-17-12-10-16(11-13-17)21(26)23-14-4-9-20(25)24-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,10-13,19H,3-4,6,8-9,14H2,(H,23,26)(H,24,25)/t19-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201633
PNG
(CHEMBL3972378)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)NCCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C22H23F3N2O2/c23-22(24,25)17-12-10-16(11-13-17)21(29)26-14-4-9-20(28)27-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,10-13,19H,3-4,6,8-9,14H2,(H,26,29)(H,27,28)/t19-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201634
PNG
(CHEMBL3971302)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C20H19F3N2O3/c21-20(22,23)28-15-10-8-14(9-11-15)19(27)24-12-18(26)25-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17H,3,5,7,12H2,(H,24,27)(H,25,26)/t17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201637
PNG
(CHEMBL3952460)
Show SMILES Clc1ccc(cc1)C(=O)NCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C19H19ClN2O2/c20-15-10-8-14(9-11-15)19(24)21-12-18(23)22-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17H,3,5,7,12H2,(H,21,24)(H,22,23)/t17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201638
PNG
(CHEMBL3187511)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C21H22Cl2N2O2/c22-17-11-10-15(13-18(17)23)21(27)24-12-4-9-20(26)25-19-8-3-6-14-5-1-2-7-16(14)19/h1-2,5,7,10-11,13,19H,3-4,6,8-9,12H2,(H,24,27)(H,25,26)/t19-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50201639
PNG
(CHEMBL3951514)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCCCC(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C22H23F3N2O3/c23-22(24,25)30-17-12-10-16(11-13-17)21(29)26-14-4-9-20(28)27-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,10-13,19H,3-4,6,8-9,14H2,(H,26,29)(H,27,28)/t19-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 4.04E+4n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 6.51E+4n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM49152
PNG
(5-chloranyl-7-[(4-ethylpiperazin-1-yl)-pyridin-3-y...)
Show SMILES CCN1CCN(CC1)C(c1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
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n/an/a 6.72E+4n/an/an/an/an/an/a



Broad Institute



Assay Description
Briefly, this fluorogenic assays uses an acetylated lysine tripeptide substrate, amide-linked to a fluorescently quenched aminocoumarin (AMC). Enzyme...


ACS Chem Biol 11: 1844-51 (2016)


Article DOI: 10.1021/acschembio.6b00012
BindingDB Entry DOI: 10.7270/Q2QF8RPQ
More data for this
Ligand-Target Pair
POsterior Segregation family member (pos-1)


(Caenorhabditis elegans)
BDBM52859
PNG
((4Z)-2-ethyl-4-(2-thenylidene)-1,3-dihydrobenzo[b]...)
Show SMILES CCN1C\C(=C\c2cccs2)c2nc3ccccc3c(C(O)=O)c2C1
Show InChI InChI=1S/C20H18N2O2S/c1-2-22-11-13(10-14-6-5-9-25-14)19-16(12-22)18(20(23)24)15-7-3-4-8-17(15)21-19/h3-10H,2,11-12H2,1H3,(H,23,24)/b13-10-
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n/an/an/an/a 3.92E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28G8J4C
More data for this
Ligand-Target Pair
POsterior Segregation family member (pos-1)


(Caenorhabditis elegans)
BDBM52860
PNG
(2-chloranyl-5-[2-[(1Z)-1-pyrrol-2-ylideneethyl]hyd...)
Show SMILES CC(N=Nc1ccc(Cl)c(c1)C(O)=O)c1ccc[nH]1
Show InChI InChI=1S/C13H12ClN3O2/c1-8(12-3-2-6-15-12)16-17-9-4-5-11(14)10(7-9)13(18)19/h2-8,15H,1H3,(H,18,19)
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n/an/an/an/a 3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28G8J4C
More data for this
Ligand-Target Pair
POsterior Segregation family member (pos-1)


(Caenorhabditis elegans)
BDBM50684
PNG
(3-[[(E)-(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1...)
Show SMILES Oc1csc(=S)n1N=Cc1ccc(O)c(O)c1O
Show InChI InChI=1S/C10H8N2O4S2/c13-6-2-1-5(8(15)9(6)16)3-11-12-7(14)4-18-10(12)17/h1-4,13-16H
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n/an/an/an/a 5.17E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28G8J4C
More data for this
Ligand-Target Pair
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