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Compile Data Set for Download or QSAR

Found 236 hits with Last Name = 'husman' and Initial = 'b'   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50466893
PNG
(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
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50n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50466892
PNG
(CHEMBL4283871)
Show SMILES O=C(Nc1ccc2[nH]cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H28N4O2/c28-16-18-4-3-7-21(14-18)26(32)30-22-8-9-25-23(15-22)24(17-29-25)19-10-12-31(13-11-19)27(33)20-5-1-2-6-20/h3-4,7-9,14-15,17,19-20,29H,1-2,5-6,10-13H2,(H,30,32)
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1.20E+3n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50466913
PNG
(CHEMBL4289304)
Show SMILES CCn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-2-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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1.90E+4n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18864
PNG
(3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]pr...)
Show SMILES OC(=O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
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n/an/a 0.0190n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18865
PNG
(3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
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n/an/a 0.0250n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18864
PNG
(3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]pr...)
Show SMILES OC(=O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
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n/an/a 0.0410n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 0.0480n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50178975
PNG
(4,6-dichloro-5-(4-hydroxy-3-isopropylphenoxy)-1H-i...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc3[nH]c(cc3c2Cl)C(O)=O)ccc1O
Show InChI InChI=1S/C18H15Cl2NO4/c1-8(2)10-5-9(3-4-15(10)22)25-17-12(19)7-13-11(16(17)20)6-14(21-13)18(23)24/h3-8,21-22H,1-2H3,(H,23,24)
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n/an/a 0.0600n/an/an/an/an/an/a



Karo Bio AB

Curated by ChEMBL


Assay Description
Inhibition of human TRbeta1 by radioligand binding assay


Bioorg Med Chem Lett 16: 1240-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.077
BindingDB Entry DOI: 10.7270/Q2T72H1W
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18867
PNG
(2-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C17H16Br2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 0.0950n/a 0.200n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18867
PNG
(2-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C17H16Br2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 0.100n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18865
PNG
(3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
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n/an/a 0.100n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.110n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 0.140n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.140n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18870
PNG
(3-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CCC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C18H18Cl2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
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n/an/a 0.150n/a 0.280n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18913
PNG
(2-{3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphen...)
Show SMILES CCc1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27)
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18913
PNG
(2-{3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphen...)
Show SMILES CCc1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27)
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n/an/a 0.200n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.240n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.240n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.240n/an/an/an/a7.04



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50178971
PNG
((R)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-di...)
Show SMILES N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Karo Bio AB

Curated by ChEMBL


Assay Description
Inhibition of human TRalpha1 by radioligand binding assay


Bioorg Med Chem Lett 16: 1240-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.077
BindingDB Entry DOI: 10.7270/Q2T72H1W
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.260n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.260n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50178971
PNG
((R)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-di...)
Show SMILES N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Karo Bio AB

Curated by ChEMBL


Assay Description
Inhibition of human TRbeta1 by radioligand binding assay


Bioorg Med Chem Lett 16: 1240-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.077
BindingDB Entry DOI: 10.7270/Q2T72H1W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50178974
PNG
(4,6-dibromo-5-(4-hydroxy-3-isopropylphenoxy)-1H-in...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc3[nH]c(cc3c2Br)C(O)=O)ccc1O
Show InChI InChI=1S/C18H15Br2NO4/c1-8(2)10-5-9(3-4-15(10)22)25-17-12(19)7-13-11(16(17)20)6-14(21-13)18(23)24/h3-8,21-22H,1-2H3,(H,23,24)
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n/an/a 0.280n/an/an/an/an/an/a



Karo Bio AB

Curated by ChEMBL


Assay Description
Inhibition of human TRbeta1 by radioligand binding assay


Bioorg Med Chem Lett 16: 1240-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.077
BindingDB Entry DOI: 10.7270/Q2T72H1W
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18954
PNG
(2-(3,5-dibromo-4-{3-[(2,2-diphenylethyl)carbamoyl]...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NCC(c2ccccc2)c2ccccc2)c(Br)c1
Show InChI InChI=1S/C29H23Br2NO5/c30-24-13-18(15-27(34)35)14-25(31)28(24)37-21-11-12-26(33)22(16-21)29(36)32-17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,23,33H,15,17H2,(H,32,36)(H,34,35)
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n/an/a 0.470n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18948
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[(2-phenylethyl)carb...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NCCc2ccccc2)c(Br)c1
Show InChI InChI=1S/C23H19Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29)
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n/an/a 0.620n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18870
PNG
(3-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CCC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C18H18Cl2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
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n/an/a 0.760n/a 0.300n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha. EC50 is the concentration of compound required to ...


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18927
PNG
(2-(3,5-dichloro-4-{3-[3-(difluoromethoxy)phenyl]-4...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(OC(F)F)c2)c(Cl)c1
Show InChI InChI=1S/C21H14Cl2F2O5/c22-16-6-11(8-19(27)28)7-17(23)20(16)29-14-4-5-18(26)15(10-14)12-2-1-3-13(9-12)30-21(24)25/h1-7,9-10,21,26H,8H2,(H,27,28)
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n/an/a 0.770n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18922
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[3-(trifluoromethyl...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(c2)C(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C21H13Cl2F3O4/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-14-4-5-18(27)15(10-14)12-2-1-3-13(9-12)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
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n/an/a 0.940n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/a 3.5n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18940
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[3-(trifluoromethyl)...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(c3)C(F)(F)F)c2)c(Br)c1
Show InChI InChI=1S/C21H13Br2F3O5/c22-15-6-11(8-19(28)29)7-16(23)20(15)31-14-4-5-17(27)18(10-14)30-13-3-1-2-12(9-13)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18867
PNG
(2-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C17H16Br2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.40n/an/an/an/a7.04



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50178975
PNG
(4,6-dichloro-5-(4-hydroxy-3-isopropylphenoxy)-1H-i...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc3[nH]c(cc3c2Cl)C(O)=O)ccc1O
Show InChI InChI=1S/C18H15Cl2NO4/c1-8(2)10-5-9(3-4-15(10)22)25-17-12(19)7-13-11(16(17)20)6-14(21-13)18(23)24/h3-8,21-22H,1-2H3,(H,23,24)
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n/an/a 1.40n/an/an/an/an/an/a



Karo Bio AB

Curated by ChEMBL


Assay Description
Inhibition of human TRalpha1 by radioligand binding assay


Bioorg Med Chem Lett 16: 1240-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.077
BindingDB Entry DOI: 10.7270/Q2T72H1W
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18867
PNG
(2-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C17H16Br2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.40n/a 0.380n/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha. EC50 is the concentration of compound required to ...


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18866
PNG
(3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]be...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(cc2Br)C(O)=O)ccc1O
Show InChI InChI=1S/C16H14Br2O4/c1-8(2)11-7-10(3-4-14(11)19)22-15-12(17)5-9(16(20)21)6-13(15)18/h3-8,19H,1-2H3,(H,20,21)
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n/an/a 2.10n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 46: 1580-8 (2003)


Article DOI: 10.1021/jm021080f
BindingDB Entry DOI: 10.7270/Q20K26TG
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50178974
PNG
(4,6-dibromo-5-(4-hydroxy-3-isopropylphenoxy)-1H-in...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc3[nH]c(cc3c2Br)C(O)=O)ccc1O
Show InChI InChI=1S/C18H15Br2NO4/c1-8(2)10-5-9(3-4-15(10)22)25-17-12(19)7-13-11(16(17)20)6-14(21-13)18(23)24/h3-8,21-22H,1-2H3,(H,23,24)
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n/an/a 2.5n/an/an/an/an/an/a



Karo Bio AB

Curated by ChEMBL


Assay Description
Inhibition of human TRalpha1 by radioligand binding assay


Bioorg Med Chem Lett 16: 1240-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.077
BindingDB Entry DOI: 10.7270/Q2T72H1W
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18920
PNG
(2-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)pheny...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H14Cl2O4/c21-16-8-12(10-19(24)25)9-17(22)20(16)26-14-6-7-18(23)15(11-14)13-4-2-1-3-5-13/h1-9,11,23H,10H2,(H,24,25)
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n/an/a 2.90n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50466890
PNG
(CHEMBL4290728)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)ccc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12
Show InChI InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
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n/an/a 3.30n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18921
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[2-(trifluoromethyl...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2ccccc2C(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C21H13Cl2F3O4/c22-16-7-11(9-19(28)29)8-17(23)20(16)30-12-5-6-18(27)14(10-12)13-3-1-2-4-15(13)21(24,25)26/h1-8,10,27H,9H2,(H,28,29)
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n/an/a 3.40n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18928
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[3-(trifluoromethox...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(OC(F)(F)F)c2)c(Cl)c1
Show InChI InChI=1S/C21H13Cl2F3O5/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-13-4-5-18(27)15(10-13)12-2-1-3-14(9-12)31-21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
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n/an/a 3.40n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18956
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[(2-phenylethyl)car...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)C(=O)NCCc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C23H19Cl2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29)
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n/an/a 3.5n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18924
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[3-(propan-2-yl)phe...)
Show SMILES CC(C)c1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C23H20Cl2O4/c1-13(2)15-4-3-5-16(11-15)18-12-17(6-7-21(18)26)29-23-19(24)8-14(9-20(23)25)10-22(27)28/h3-9,11-13,26H,10H2,1-2H3,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189877
PNG
(US10227346, Example 5 | US10426135, Example 5 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
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n/an/a 4.10n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...


J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18947
PNG
(2-{4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-di...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NCc2ccccc2)c(Br)c1
Show InChI InChI=1S/C22H17Br2NO5/c23-17-8-14(10-20(27)28)9-18(24)21(17)30-15-6-7-19(26)16(11-15)22(29)25-12-13-4-2-1-3-5-13/h1-9,11,26H,10,12H2,(H,25,29)(H,27,28)
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n/an/a 4.20n/an/an/an/an/an/a



Bristol-Myers Squibb



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 14: 3549-53 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.032
BindingDB Entry DOI: 10.7270/Q2736P5M
More data for this
Ligand-Target Pair
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