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Compile Data Set for Download or QSAR

Found 138 hits with Last Name = 'fenaux' and Initial = 'm'   
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
C-C chemokine receptor type 7


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CCR7 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))
BDBM50069756
PNG
(CHEMBL3407547 | Firsocostat | ND-630 | NDI-010976 ...)
Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r|
Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC1 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM50069756
PNG
(CHEMBL3407547 | Firsocostat | ND-630 | NDI-010976 ...)
Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r|
Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC2 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))
BDBM50511117
PNG
(CHEMBL4557289)
Show SMILES COc1cc(cc2n(cc(C)c12)C1CC1)C(=O)N1CCC2(CC1)CC(=O)c1cc(ccc1O2)-c1cncc(c1)C(O)=O
Show InChI InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40)
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n/an/a 3n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC1 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM50511117
PNG
(CHEMBL4557289)
Show SMILES COc1cc(cc2n(cc(C)c12)C1CC1)C(=O)N1CCC2(CC1)CC(=O)c1cc(ccc1O2)-c1cncc(c1)C(O)=O
Show InChI InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40)
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n/an/a 3n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC2 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 7


(Homo sapiens (Human))
BDBM50306033
PNG
(Cenicriviroc | TAK-652 | TBR-652)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC\C(=C/c2c1)C(=O)Nc1ccc(cc1)[S@@+]([O-])Cc1cncn1CCC |r,c:27|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CCR7 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50306033
PNG
(Cenicriviroc | TAK-652 | TBR-652)
Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC\C(=C/c2c1)C(=O)Nc1ccc(cc1)[S@@+]([O-])Cc1cncn1CCC |r,c:27|
Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CCR2 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4 | US10787438, Example 4 | US...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KHK expressed in Escherichia coli in presence of NADPH


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50511118
PNG
(CHEMBL4456029)
Show SMILES CCOc1cccnc1Cc1cncc(c1)-c1ncc(cn1)C(=O)N[C@H]1CCOC1 |r|
Show InChI InChI=1S/C22H23N5O3/c1-2-30-20-4-3-6-24-19(20)9-15-8-16(11-23-10-15)21-25-12-17(13-26-21)22(28)27-18-5-7-29-14-18/h3-4,6,8,10-13,18H,2,5,7,9,14H2,1H3,(H,27,28)/t18-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged human DGAT2 expressed in SF9 cells after 1 hr by TopCount assay


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 27n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CCR2 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM50511112
PNG
(CHEMBL4567446)
Show SMILES COc1cc(cc(n1)-c1ccc(cc1)C(O)=O)C(=O)N1CCC2(CC1)Cc1cnn(C(C)C)c1C(=O)C2
Show InChI InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
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n/an/a 30n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC2 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))
BDBM50511112
PNG
(CHEMBL4567446)
Show SMILES COc1cc(cc(n1)-c1ccc(cc1)C(O)=O)C(=O)N1CCC2(CC1)Cc1cnn(C(C)C)c1C(=O)C2
Show InChI InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
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n/an/a 31n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC1 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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n/an/a 80n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged human DGAT2 expressed in SF9 cells after 1 hr by TopCount assay


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 80n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of mouse liver PPARalpha


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1 |r|
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat KHK


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(Dengue virus)
BDBM50274119
PNG
(CHEMBL4126343)
Show SMILES Nc1ncnc2n(ccc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@]1(O)C#N |r|
Show InChI InChI=1S/C12H16N5O13P3/c13-4-12(19)8(18)7(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(12)17-2-1-6-9(14)15-5-16-10(6)17/h1-2,5,7-8,11,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,8-,11?,12-/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus 4 NS5 full length RdRp activity using RNA as template assessed as inhibition of NTPs incorporation after 90 mins by FAPA a...


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274120
PNG
(CHEMBL3417270)
Show SMILES Nc1ccn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(N=[N+]=[N-])[C@@H](O)[C@H]2O)c(=O)n1 |r|
Show InChI InChI=1S/C9H15N6O14P3/c10-4-1-2-15(8(18)12-4)7-5(16)6(17)9(27-7,13-14-11)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-7,16-17H,3H2,(H,22,23)(H,24,25)(H2,10,12,18)(H2,19,20,21)/t5-,6+,7-,9-/m1/s1
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n/an/a 360n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus 2 NS5 full length RdRp activity using RNA as template/primer assessed as inhibition of [alpha3P]GTP incorporation by SDS-P...


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1 |r|
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KHK expressed in Escherichia coli in presence of NADPH


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50511110
PNG
(CHEMBL4530491)
Show SMILES CN1CCN(CC1)c1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(CS(N)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H25ClN8O3S/c1-29-6-8-30(9-7-29)21-27-17(13-26-20-24-11-16(22)12-25-20)10-19(28-21)33-18-4-2-15(3-5-18)14-34(23,31)32/h2-5,10-12H,6-9,13-14H2,1H3,(H2,23,31,32)(H,24,25,26)
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n/an/a 579n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged human DGAT2 expressed in SF9 cells after 1 hr by TopCount assay


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274124
PNG
(CHEMBL4125966 | US10793591, Compound 12)
Show SMILES O[C@@H]1[C@@](F)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C#C |r|
Show InChI InChI=1S/C11H14FN2O15P3/c1-2-10(18)7(16)11(12,27-8(10)14-4-3-6(15)13-9(14)17)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3-4,7-8,16,18H,5H2,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t7-,8+,10+,11+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | Pioglitazone | US10...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of mouse liver PPARalpha


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50164648
PNG
(2'-deoxythymidine triphosphate | 5'-TTP | CHEMBL36...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase-beta


Bioorg Med Chem Lett 27: 1840-1847 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.037
BindingDB Entry DOI: 10.7270/Q2M047Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(Dengue virus)
BDBM50274121
PNG
(CHEMBL4127092)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C#C |r|
Show InChI InChI=1S/C11H15N2O15P3/c1-2-11(17)8(15)6(26-9(11)13-4-3-7(14)12-10(13)16)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,8-9,15,17H,5H2,(H,21,22)(H,23,24)(H,12,14,16)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274122
PNG
(CHEMBL4127819)
Show SMILES CC#C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H17N2O15P3/c1-2-4-12(18)9(16)7(27-10(12)14-5-3-8(15)13-11(14)17)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7,9-10,16,18H,6H2,1H3,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t7-,9-,10-,12-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274125
PNG
(CHEMBL4127565)
Show SMILES CC#C[C@@]1(O)[C@H](O)[C@@](F)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H16FN2O15P3/c1-2-4-11(19)8(17)12(13,28-9(11)15-5-3-7(16)14-10(15)18)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h3,5,8-9,17,19H,6H2,1H3,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t8-,9+,11+,12+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))
BDBM50511111
PNG
(CHEMBL4476176)
Show SMILES CCOC(=O)c1sc2n(CCc3ccccc3)c(=O)n(CCO)c(=O)c2c1C
Show InChI InChI=1S/C20H22N2O5S/c1-3-27-19(25)16-13(2)15-17(24)21(11-12-23)20(26)22(18(15)28-16)10-9-14-7-5-4-6-8-14/h4-8,23H,3,9-12H2,1-2H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC1 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274118
PNG
(CHEMBL4127030 | US10793591, Compound 7a)
Show SMILES C[C@@]1(O)[C@H](O)[C@@](F)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O15P3/c1-9(17)6(15)10(11,26-7(9)13-3-2-5(14)12-8(13)16)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,6-7,15,17H,4H2,1H3,(H,21,22)(H,23,24)(H,12,14,16)(H2,18,19,20)/t6-,7+,9+,10+/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM50511111
PNG
(CHEMBL4476176)
Show SMILES CCOC(=O)c1sc2n(CCc3ccccc3)c(=O)n(CCO)c(=O)c2c1C
Show InChI InChI=1S/C20H22N2O5S/c1-3-27-19(25)16-13(2)15-17(24)21(11-12-23)20(26)22(18(15)28-16)10-9-14-7-5-4-6-8-14/h4-8,23H,3,9-12H2,1-2H3
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n/an/a 6.60E+3n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ACC2 (unknown origin)


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274117
PNG
(CHEMBL4127921)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(F)C#C |r|
Show InChI InChI=1S/C11H14FN2O14P3/c1-2-11(12)8(16)6(26-9(11)14-4-3-7(15)13-10(14)17)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,8-9,16H,5H2,(H,21,22)(H,23,24)(H,13,15,17)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1
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n/an/a 1.59E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Mus musculus)
BDBM50511113
PNG
(CHEMBL4593380)
Show SMILES [K;v0+].[#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-[#8]-c1ccc(-[#6]-[#6]-2-[#16]-[#6](=O)-[#7-]-[#6]-2=O)cc1
Show InChI InChI=1S/C19H17NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,17H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1
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n/an/a 1.83E+4n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of mouse liver PPARalpha


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus)
BDBM50274123
PNG
(CHEMBL4129313)
Show SMILES CC#C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H16FN2O14P3/c1-2-4-12(13)9(17)7(27-10(12)15-5-3-8(16)14-11(15)18)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7,9-10,17H,6H2,1H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,9-,10-,12-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins


Bioorg Med Chem Lett 28: 2324-2327 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.069
BindingDB Entry DOI: 10.7270/Q24T6MWH
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50237537
PNG
(CHEMBL4093601)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1c1cnc2c(N)ncnn12 |r|
Show InChI InChI=1S/C11H17FN5O12P3/c1-11(12)7(18)6(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(11)5-2-14-10-9(13)15-4-16-17(5)10/h2,4,6-8,18H,3H2,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase-beta


Bioorg Med Chem Lett 27: 1840-1847 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.037
BindingDB Entry DOI: 10.7270/Q2M047Q1
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50399710
PNG
(CHEMBL2178953)
Show SMILES Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:17.18,wD:20.22,(61.46,-10.56,;62.79,-9.79,;64.13,-10.56,;65.46,-9.79,;66.8,-10.56,;65.46,-8.26,;64.13,-7.48,;62.79,-8.25,;61.46,-7.48,;60.12,-8.25,;61.46,-5.94,;66.79,-7.49,;68.12,-8.26,;69.46,-7.49,;69.46,-5.94,;68.12,-5.17,;66.79,-5.94,;70.79,-5.16,;70.78,-3.63,;72.12,-2.86,;73.45,-3.62,;74.79,-2.85,;76.12,-3.62,;77.46,-2.85,;76.12,-5.16,;73.45,-5.17,;72.13,-5.93,)|
Show InChI InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)/t14-,15-
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antibodypedia
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n/an/a>3.00E+5n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged human DGAT1 expressed in SF9 cells after 1 hr by TopCount assay


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241205
PNG
(CHEMBL1463512)
Show SMILES Oc1nc2ccccc2nc1C(F)(F)F
Show InChI InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
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n/an/a 3.19E+5n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KHK expressed in Escherichia coli in presence of NADPH


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241206
PNG
(CHEMBL1500542)
Show SMILES Cc1cc(C)c(C#N)c(n1)N1CCOCC1
Show InChI InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3
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n/an/a 3.19E+5n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KHK expressed in Escherichia coli in presence of NADPH


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
BindingDB Entry DOI: 10.7270/Q2DJ5JXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 9
PNG
(N-(4-((1-(tert-butyl)-2-methoxy-1H-benzo[d]imidazo...)
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n/an/an/an/a 3.00E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor beta


(Homo sapiens (Human))
US20240059682, Example 10
PNG
(N-(4-((3-(tert-butyl)-2-oxo-2,3-dihydro-1H-benzo[d...)
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n/an/an/an/a 290n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 10
PNG
(N-(4-((3-(tert-butyl)-2-oxo-2,3-dihydro-1H-benzo[d...)
GoogleScholar
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n/an/an/an/a 3.30E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor beta


(Homo sapiens (Human))
US20240059682, Example 11
PNG
(N-(3,5-dichloro-4-((2-methoxy-1-(1-methylcycloprop...)
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n/an/an/an/a 60n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 11
PNG
(N-(3,5-dichloro-4-((2-methoxy-1-(1-methylcycloprop...)
GoogleScholar
AffyNet 
UniChem
n/an/an/an/a 1.40E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor beta


(Homo sapiens (Human))
US20240059682, Example 12
PNG
(2-(3,5-dichloro-4-((2-methoxy-1-(1-methylcycloprop...)
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n/an/an/an/a 40n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 12
PNG
(2-(3,5-dichloro-4-((2-methoxy-1-(1-methylcycloprop...)
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UniChem
n/an/an/an/a 700n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor beta


(Homo sapiens (Human))
US20240059682, Example 13
PNG
(N-(3,5-dichloro-4-((3-(1-methylcyclopropyl)-2-oxo-...)
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n/an/an/an/a 210n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 13
PNG
(N-(3,5-dichloro-4-((3-(1-methylcyclopropyl)-2-oxo-...)
GoogleScholar
AffyNet 
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n/an/an/an/a 3.00E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor beta


(Homo sapiens (Human))
US20240059682, Example 14
PNG
(2-(3,5-dichloro-4-((3-(1-methylcyclopropyl)-2-oxo-...)
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UniChem
n/an/an/an/a 60n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 14
PNG
(2-(3,5-dichloro-4-((3-(1-methylcyclopropyl)-2-oxo-...)
GoogleScholar
AffyNet 
UniChem
n/an/an/an/a 900n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor beta


(Homo sapiens (Human))
US20240059682, Example 15
PNG
(2-(4-((1-(tert-butyl)-2-methoxy-1H-benzo[d] imidaz...)
GoogleScholar
AffyNet 
UniChem
n/an/an/an/a 30n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Thyroid hormone receptor alpha


(Homo sapiens (Human))
US20240059682, Example 15
PNG
(2-(4-((1-(tert-butyl)-2-methoxy-1H-benzo[d] imidaz...)
GoogleScholar
AffyNet 
UniChem
n/an/an/an/a 400n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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