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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with Target = 'Thiopurine S-methyltransferase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405328
PNG
(CHEMBL415511)
Show SMILES OC(=O)c1cc(I)c(I)c(I)c1
Show InChI InChI=1S/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
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n/an/a 741n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405312
PNG
(CHEMBL89875)
Show SMILES COc1c(O)cc(cc1I)C(O)=O
Show InChI InChI=1S/C8H7IO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405319
PNG
(CHEMBL327180)
Show SMILES COc1c(O)cc(cc1Cl)C(O)=O
Show InChI InChI=1S/C8H7ClO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
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n/an/a 2.57E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405314
PNG
(CHEMBL89826)
Show SMILES COc1c(O)cc(cc1Br)C(O)=O
Show InChI InChI=1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
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n/an/a 3.02E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405322
PNG
(CHEMBL90106)
Show SMILES COc1c(O)cc(cc1[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
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n/an/a 8.91E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405316
PNG
(CHEMBL85234)
Show SMILES COc1cc(cc(O)c1OC)C(O)=O
Show InChI InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405309
PNG
(CHEMBL118280)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
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n/an/a 2.82E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405323
PNG
(CHEMBL118239)
Show SMILES Cc1cc(C)cc(c1)C(O)=O
Show InChI InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
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n/an/a 3.31E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405325
PNG
(4-Iodobenzoic acid (2) | CHEMBL101265)
Show SMILES OC(=O)c1ccc(I)cc1
Show InChI InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
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n/an/a 7.59E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50336487
PNG
(3,4-Dimethoxy-benzoic acid | 3,4-dimethoxybenzoic ...)
Show SMILES COc1ccc(cc1OC)C(O)=O
Show InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405327
PNG
(CHEMBL90045)
Show SMILES COc1c(O)cc(cc1N(C)C)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-11(2)7-4-6(10(13)14)5-8(12)9(7)15-3/h4-5,12H,1-3H3,(H,13,14)
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n/an/a 1.26E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405326
PNG
(CHEMBL67450)
Show SMILES Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
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n/an/a 1.74E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405318
PNG
(4-CHLORO-BENZOIC ACID | 4-Chlorobenzoic Acid | SAM...)
Show SMILES OC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
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n/an/a 1.86E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405324
PNG
(CHEMBL20563 | SAMPL4, O5)
Show SMILES OC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
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n/an/a 1.95E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405321
PNG
(CHEMBL22425)
Show SMILES COc1cccc(c1)C(O)=O
Show InChI InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
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n/an/a 2.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM36135
PNG
(4-toluic acid | 4-tolylic acid)
Show SMILES Cc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
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n/an/a 2.88E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM23435
PNG
(4-methoxybenzoate | 4-methoxybenzoate, 4 | CHEMBL1...)
Show SMILES COc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
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n/an/a 2.88E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405311
PNG
(CHEMBL274839)
Show SMILES OC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
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n/an/a 3.72E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50337364
PNG
(3-methoxy-4-hydroxybenzoic acid | 4-Hydroxy-3-meth...)
Show SMILES COc1cc(ccc1O)C(O)=O
Show InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
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n/an/a 4.79E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405310
PNG
(4-Nitrobenzoic acid (5) | CHEMBL101263)
Show SMILES OC(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
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n/an/a 5.01E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405317
PNG
(CHEMBL118992)
Show SMILES COc1c(O)cc(cc1O)C(O)=O
Show InChI InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)
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n/an/a 6.03E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM4703
PNG
(4-carboxybenzenesulfonamide 1 | 4-sulfamoylbenzoic...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
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n/an/a 6.17E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405315
PNG
(CHEMBL118713)
Show SMILES OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
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n/an/a 1.12E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405313
PNG
(CHEMBL88700)
Show SMILES COc1ccc(cc1O)C(O)=O
Show InChI InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
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n/an/a 1.29E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM26194
PNG
(4-Hydroxybenzoate, III | 4-hydroxybenzoic acid | C...)
Show SMILES OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/a 1.74E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50405320
PNG
(CHEMBL93746)
Show SMILES CC(C)(C)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
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n/an/a 2.09E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50145829
PNG
(4-Aminobenzoesaeure | 4-aminobenzoic acid | CHEMBL...)
Show SMILES Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
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n/an/a 2.88E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)

More data for this
Ligand-Target Pair
Thiopurine S-methyltransferase


(Homo sapiens)
BDBM50378739
PNG
(SINEFUNGIN)
Show SMILES N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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Article
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n/an/an/a 1.00E+4n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to thiopurine methyltransferase (unknown origin) by NMR analysis


Citation and Details
More data for this
Ligand-Target Pair