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Compile Data Set for Download or QSAR

Found 991 hits with Last Name = 'erion' 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
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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0.220n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha (unknown origin) expressed in sf9 cells by scintillation proximity assay


Proc Natl Acad Sci U S A 104: 15490-5 (2007)


Article DOI: 10.1073/pnas.0702759104
BindingDB Entry DOI: 10.7270/Q2JW8DPH
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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0.240n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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0.320n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
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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0.330n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
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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0.370n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]T3 from recombinant thyroid hormone receptor beta (unknown origin) expressed in sf9 cells by scintillation proximity assay


Proc Natl Acad Sci U S A 104: 15490-5 (2007)


Article DOI: 10.1073/pnas.0702759104
BindingDB Entry DOI: 10.7270/Q2JW8DPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50036402
PNG
(CHEMBL46882 | N-[3,5-dimethyl-4-(4'-hydroxy-3'-iso...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(NC(=O)C(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)
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0.470n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50036402
PNG
(CHEMBL46882 | N-[3,5-dimethyl-4-(4'-hydroxy-3'-iso...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(NC(=O)C(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)
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0.510n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
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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0.550n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]T3 from recombinant thyroid hormone receptor beta (unknown origin) expressed in sf9 cells by scintillation proximity assay


Proc Natl Acad Sci U S A 104: 15490-5 (2007)


Article DOI: 10.1073/pnas.0702759104
BindingDB Entry DOI: 10.7270/Q2JW8DPH
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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0.680n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50274809
PNG
(3,5-Diiodo-4-(4'-hydroxy-3'-isopropylphenoxy)benzy...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(CP(O)(O)=O)cc2I)ccc1O
Show InChI InChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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0.840n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50274812
PNG
(CHEMBL457528 | [3,5-Diiodo-4-(4'-hydroxy-3'-isopro...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(OCP(O)(O)=O)cc2I)ccc1O
Show InChI InChI=1S/C16H17I2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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0.970n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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1.09n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50274846
PNG
(CHEMBL511862 | [3,5-Dibromo-4-(4'-hydroxy-3'-isopr...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(NCP(O)(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C16H18Br2NO5P/c1-9(2)12-7-11(3-4-15(12)20)24-16-13(17)5-10(6-14(16)18)19-8-25(21,22)23/h3-7,9,19-20H,8H2,1-2H3,(H2,21,22,23)
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1.51n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50274809
PNG
(3,5-Diiodo-4-(4'-hydroxy-3'-isopropylphenoxy)benzy...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(CP(O)(O)=O)cc2I)ccc1O
Show InChI InChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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1.84n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
AMP deaminase 3


(Homo sapiens (Human))
BDBM50096172
PNG
(1-Bromo-4-[2-(8-hydroxy-7,8-dihydro-6H-imidazo[4,5...)
Show SMILES OC1CNC=Nc2c1ncn2CCc1cc(C(O)=O)c(Br)c2CCCCc12 |c:4|
Show InChI InChI=1S/C19H21BrN4O3/c20-16-13-4-2-1-3-12(13)11(7-14(16)19(26)27)5-6-24-10-23-17-15(25)8-21-9-22-18(17)24/h7,9-10,15,25H,1-6,8H2,(H,21,22)(H,26,27)
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2n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human E-type adenylate deaminase


J Med Chem 44: 613-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ659R
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50242403
PNG
((3,5-dimethyl-4-(4-hydroxy-3-isopropylbenzyl)pheno...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCP(O)(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H25O5P/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
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2.17n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]T3 from recombinant thyroid hormone receptor beta (unknown origin) expressed in sf9 cells by scintillation proximity assay


Proc Natl Acad Sci U S A 104: 15490-5 (2007)


Article DOI: 10.1073/pnas.0702759104
BindingDB Entry DOI: 10.7270/Q2JW8DPH
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50275295
PNG
(2-[3,5-Dibromo-4-(4'-hydroxy-3'-isopropylphenoxy)p...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCP(O)(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C17H19Br2O5P/c1-10(2)13-9-12(3-4-16(13)20)24-17-14(18)7-11(8-15(17)19)5-6-25(21,22)23/h3-4,7-10,20H,5-6H2,1-2H3,(H2,21,22,23)
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2.5n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50274811
PNG
(CHEMBL457527 | [3,5-Dibromo-4-(4'-hydroxy-3'-isopr...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(OCP(O)(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C16H17Br2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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2.51n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50242403
PNG
((3,5-dimethyl-4-(4-hydroxy-3-isopropylbenzyl)pheno...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCP(O)(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H25O5P/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
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2.95n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50274812
PNG
(CHEMBL457528 | [3,5-Diiodo-4-(4'-hydroxy-3'-isopro...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(OCP(O)(O)=O)cc2I)ccc1O
Show InChI InChI=1S/C16H17I2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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3.74n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352478
PNG
(US9809545, 5b)
Show SMILES OP(O)(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H20ClFN7O4P/c28-18-3-8-24(36-15-30-33-34-36)21(13-18)17-9-10-35(26(37)12-17)25(11-16-1-4-19(29)5-2-16)27-31-22-7-6-20(41(38,39)40)14-23(22)32-27/h1-10,12-15,25H,11H2,(H,31,32)(H2,38,39,40)/t25-/m0/s1
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352476
PNG
(US9809545, 4Cl)
Show SMILES Fc1ccc(C[C@H](c2ncc([nH]2)-c2ccc(cc2)C#N)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C30H20ClFN8O/c31-23-7-10-27(40-18-35-37-38-40)25(15-23)22-11-12-39(29(41)14-22)28(13-19-3-8-24(32)9-4-19)30-34-17-26(36-30)21-5-1-20(16-33)2-6-21/h1-12,14-15,17-18,28H,13H2,(H,34,36)/t28-/m1/s1
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352469
PNG
(US9809545, 4Aa)
Show SMILES Clc1ccc(c(c1)-c1ccn(C(Cc2ccccc2)c2nc(c[nH]2)-c2cccnc2)c(=O)c1)-n1cnnn1
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352466
PNG
(US9809545, 3Bd)
Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H19ClFN7O3/c29-19-4-8-24(37-15-31-34-35-37)21(14-19)17-9-10-36(26(38)13-17)25(11-16-1-5-20(30)6-2-16)27-32-22-7-3-18(28(39)40)12-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)(H,39,40)/t25-/m0/s1
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352464
PNG
(US9809545, 3g)
Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccccc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H20ClN7O3/c29-20-7-9-24(36-16-30-33-34-36)21(15-20)18-10-11-35(26(37)14-18)25(12-17-4-2-1-3-5-17)27-31-22-8-6-19(28(38)39)13-23(22)32-27/h1-11,13-16,25H,12H2,(H,31,32)(H,38,39)/t25-/m0/s1
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352460
PNG
(US9809545, 1Ef)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-8-11-24(35-17-30-32-33-35)23(16-21)20-12-13-34(26(36)15-20)25(14-18-4-2-1-3-5-18)27(37)31-22-9-6-19(7-10-22)28(38)39/h1-13,15-17,25H,14H2,(H,31,37)(H,38,39)/t25-/m0/s1
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352458
PNG
(US9809545, 1Bc)
Show SMILES [O-][N+](=O)c1ccc(Cl)cc1-c1ccn(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c(=O)c1
Show InChI InChI=1S/C27H20ClN7O4/c28-20-8-11-23(35(38)39)22(16-20)19-12-13-34(25(36)15-19)24(14-17-4-2-1-3-5-17)27(37)29-21-9-6-18(7-10-21)26-30-32-33-31-26/h1-13,15-16,24H,14H2,(H,29,37)(H,30,31,32,33)
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<5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Mus musculus)
BDBM50039549
PNG
(3-(2-Amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyri...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)C(CC#N)c1cccc(Cl)c1
Show InChI InChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22)
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5n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Purine nucleoside Phosphorylase from calf spleen


J Med Chem 36: 3771-83 (1994)


BindingDB Entry DOI: 10.7270/Q23J3DKS
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352461
PNG
(US9809545, 1Ff)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-8-11-24(35-17-30-32-33-35)23(16-21)20-12-13-34(26(36)15-20)25(14-18-4-2-1-3-5-18)27(37)31-22-9-6-19(7-10-22)28(38)39/h1-13,15-17,25H,14H2,(H,31,37)(H,38,39)/t25-/m1/s1
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6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352459
PNG
(US9809545, 1Ea)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-5-10-24(36-16-31-33-34-36)23(15-20)19-11-12-35(26(37)14-19)25(13-17-1-6-21(30)7-2-17)27(38)32-22-8-3-18(4-9-22)28(39)40/h1-12,14-16,25H,13H2,(H,32,38)(H,39,40)/t25-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50275257
PNG
(CHEMBL448595 | [3,5-Dimethyl-4-(3'-sec-butyl-4'-hy...)
Show SMILES CCC(C)c1cc(Cc2c(C)cc(OCP(O)(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H27O5P/c1-5-13(2)19-11-16(6-7-20(19)21)10-18-14(3)8-17(9-15(18)4)25-12-26(22,23)24/h6-9,11,13,21H,5,10,12H2,1-4H3,(H2,22,23,24)
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6.64n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor alpha


(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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7.18n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha (unknown origin) expressed in sf9 cells by scintillation proximity assay


Proc Natl Acad Sci U S A 104: 15490-5 (2007)


Article DOI: 10.1073/pnas.0702759104
BindingDB Entry DOI: 10.7270/Q2JW8DPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor alpha


(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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7.79n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50033666
PNG
(2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methox...)
Show SMILES Nc1nc2n(COCCOP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14)
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8.70n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4


J Med Chem 36: 3771-83 (1994)


BindingDB Entry DOI: 10.7270/Q23J3DKS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50033666
PNG
(2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methox...)
Show SMILES Nc1nc2n(COCCOP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14)
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8.70n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against hydrophobic pocket of Purine nucleoside Phosphorylase


J Med Chem 36: 3771-83 (1994)


BindingDB Entry DOI: 10.7270/Q23J3DKS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50033666
PNG
(2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methox...)
Show SMILES Nc1nc2n(COCCOP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14)
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8.70n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4


J Med Chem 36: 3771-83 (1994)


BindingDB Entry DOI: 10.7270/Q23J3DKS
More data for this
Ligand-Target Pair
AMP deaminase 3


(Homo sapiens (Human))
BDBM50096166
PNG
(1-Benzyloxy-4-[2-(8-hydroxy-7,8-dihydro-6H-imidazo...)
Show SMILES OC1CNC=Nc2c1ncn2CCc1cc(C(O)=O)c(OCc2ccccc2)c2CCCCc12 |c:4|
Show InChI InChI=1S/C26H28N4O4/c31-22-13-27-15-28-25-23(22)29-16-30(25)11-10-18-12-21(26(32)33)24(20-9-5-4-8-19(18)20)34-14-17-6-2-1-3-7-17/h1-3,6-7,12,15-16,22,31H,4-5,8-11,13-14H2,(H,27,28)(H,32,33)
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9n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human E-type adenylate deaminase


J Med Chem 44: 613-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ659R
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50275291
PNG
(CHEMBL485758 | [4-(4'-Hydroxy-3'-isopropylbenzyl)-...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(NCP(O)(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H26NO4P/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)20-11-25(22,23)24/h5-9,12,20-21H,10-11H2,1-4H3,(H2,22,23,24)
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9.10n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50275228
PNG
(CHEMBL485928 | [3,5-Dimethyl-4-(3'-ethyl-4'-hydrox...)
Show SMILES CCc1cc(Cc2c(C)cc(OCP(O)(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C18H23O5P/c1-4-15-9-14(5-6-18(15)19)10-17-12(2)7-16(8-13(17)3)23-11-24(20,21)22/h5-9,19H,4,10-11H2,1-3H3,(H2,20,21,22)
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9.72n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50274846
PNG
(CHEMBL511862 | [3,5-Dibromo-4-(4'-hydroxy-3'-isopr...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(NCP(O)(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C16H18Br2NO5P/c1-9(2)12-7-11(3-4-15(12)20)24-16-13(17)5-10(6-14(16)18)19-8-25(21,22)23/h3-7,9,19-20H,8H2,1-2H3,(H2,21,22,23)
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10.3n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))
BDBM50046234
PNG
(2-Amino-7-benzyl-3,4a,5,7a-tetrahydro-pyrrolo[3,2-...)
Show SMILES Nc1nc2C(Cc3ccccc3)CNc2c(=O)[nH]1
Show InChI InChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,9,15H,6-7H2,(H3,14,16,17,18)
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12n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
AMP deaminase 3


(Homo sapiens (Human))
BDBM50096165
PNG
(4-[2-(8-Hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]...)
Show SMILES OC1CNC=Nc2c1ncn2CCc1cc(cc2CCCCc12)C(O)=O |c:4|
Show InChI InChI=1S/C19H22N4O3/c24-16-9-20-10-21-18-17(16)22-11-23(18)6-5-13-8-14(19(25)26)7-12-3-1-2-4-15(12)13/h7-8,10-11,16,24H,1-6,9H2,(H,20,21)(H,25,26)
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15n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human E-type adenylate deaminase


J Med Chem 44: 613-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ659R
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))
BDBM50046239
PNG
(2-Amino-9-thiophen-3-ylmethyl-1,9-dihydro-purin-6-...)
Show SMILES Nc1nc2C(Cc3ccsc3)CNc2c(=O)[nH]1
Show InChI InChI=1S/C11H12N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,5,7,13H,3-4H2,(H3,12,14,15,16)
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15n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 1 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50275294
PNG
(CHEMBL519721 | [3,5-Dibromo-4-(4'-hydroxy-3'-isopr...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CP(O)(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C16H17Br2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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15.5n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50274810
PNG
(3,5-Diiodo-4-(4'-hydroxy-3'-iodophenoxy)benzylphos...)
Show SMILES Oc1ccc(Oc2c(I)cc(CP(O)(O)=O)cc2I)cc1I
Show InChI InChI=1S/C13H10I3O5P/c14-9-5-8(1-2-12(9)17)21-13-10(15)3-7(4-11(13)16)6-22(18,19)20/h1-5,17H,6H2,(H2,18,19,20)
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16n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM352473
PNG
(US9809545, 4Bn)
Show SMILES Fc1ccc(C[C@@H](c2ncc([nH]2)-c2cncc(Cl)c2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H19Cl2FN8O/c29-20-3-6-25(39-16-34-36-37-39)23(12-20)18-7-8-38(27(40)11-18)26(9-17-1-4-22(31)5-2-17)28-33-15-24(35-28)19-10-21(30)14-32-13-19/h1-8,10-16,26H,9H2,(H,33,35)/t26-/m0/s1
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US Patent
18n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9809545 (2017)


BindingDB Entry DOI: 10.7270/Q24Q7X4Q
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50274811
PNG
(CHEMBL457527 | [3,5-Dibromo-4-(4'-hydroxy-3'-isopr...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(OCP(O)(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C16H17Br2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
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18.6n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
AMP deaminase 3


(Homo sapiens (Human))
BDBM50096169
PNG
(4-[2-(8-Hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]...)
Show SMILES OC1CNC=Nc2c1ncn2CCc1cc(cc2ccccc12)C(O)=O |c:4|
Show InChI InChI=1S/C19H18N4O3/c24-16-9-20-10-21-18-17(16)22-11-23(18)6-5-13-8-14(19(25)26)7-12-3-1-2-4-15(12)13/h1-4,7-8,10-11,16,24H,5-6,9H2,(H,20,21)(H,25,26)
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20n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human E-type adenylate deaminase


J Med Chem 44: 613-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ659R
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50274813
PNG
(CHEMBL457529 | [3,5-Dimethyl-4-(4'-hydroxy-3'-isop...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(OCP(O)(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C18H23O6P/c1-11(2)16-9-14(5-6-17(16)19)24-18-12(3)7-15(8-13(18)4)23-10-25(20,21)22/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22)
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25.4n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50274810
PNG
(3,5-Diiodo-4-(4'-hydroxy-3'-iodophenoxy)benzylphos...)
Show SMILES Oc1ccc(Oc2c(I)cc(CP(O)(O)=O)cc2I)cc1I
Show InChI InChI=1S/C13H10I3O5P/c14-9-5-8(1-2-12(9)17)21-13-10(15)3-7(4-11(13)16)6-22(18,19)20/h1-5,17H,6H2,(H2,18,19,20)
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26n/an/an/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay


J Med Chem 51: 7075-93 (2009)


Article DOI: 10.1021/jm800824d
BindingDB Entry DOI: 10.7270/Q21V5DT5
More data for this
Ligand-Target Pair
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