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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'demetriades' 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
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50424584
PNG
(CHEMBL2312530)
Show SMILES OC(=O)Cc1csc(=NC(=O)CS(=O)(=O)Cc2ccc3ccccc3c2)n1O |w:8.8|
Show InChI InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50392586
PNG
(CHEMBL2153036)
Show SMILES CN(CCCCCCCCN(C)c1cc2nc(nn3c4ccccc4c(c23)c1=O)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H39N5O/c1-39(26-27-17-9-7-10-18-27)23-15-5-3-4-6-16-24-40(2)32-25-30-34-33(35(32)42)29-21-13-14-22-31(29)41(34)38-36(37-30)28-19-11-8-12-20-28/h7-14,17-22,25H,3-6,15-16,23-24,26H2,1-2H3
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n/an/a 25n/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method


Eur J Med Chem 58: 84-97 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.003
BindingDB Entry DOI: 10.7270/Q2DR2WMH
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50392584
PNG
(CHEMBL2153024)
Show SMILES CN(CCCCCCCCN(C)c1cc2nc(nn(-c3ccccc3)c2cc1=O)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H41N5O/c1-39(28-29-18-10-7-11-19-29)24-16-5-3-4-6-17-25-40(2)34-26-32-33(27-35(34)42)41(31-22-14-9-15-23-31)38-36(37-32)30-20-12-8-13-21-30/h7-15,18-23,26-27H,3-6,16-17,24-25,28H2,1-2H3
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n/an/a 310n/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method


Eur J Med Chem 58: 84-97 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.003
BindingDB Entry DOI: 10.7270/Q2DR2WMH
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase Su(var)3-9


(Drosophila melanogaster)
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens (Human))
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human Histone-lysine N-methyltransferase SUV39H1


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50392583
PNG
(CHEMBL2153022)
Show SMILES CN(CCCCCN(C)c1cc2nc(nn(-c3ccccc3)c2cc1=O)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C33H35N5O/c1-36(25-26-15-7-3-8-16-26)21-13-6-14-22-37(2)31-23-29-30(24-32(31)39)38(28-19-11-5-12-20-28)35-33(34-29)27-17-9-4-10-18-27/h3-5,7-12,15-20,23-24H,6,13-14,21-22,25H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 20 mins by Ellman's method


Eur J Med Chem 58: 84-97 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.003
BindingDB Entry DOI: 10.7270/Q2DR2WMH
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50392583
PNG
(CHEMBL2153022)
Show SMILES CN(CCCCCN(C)c1cc2nc(nn(-c3ccccc3)c2cc1=O)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C33H35N5O/c1-36(25-26-15-7-3-8-16-26)21-13-6-14-22-37(2)31-23-29-30(24-32(31)39)38(28-19-11-5-12-20-28)35-33(34-29)27-17-9-4-10-18-27/h3-5,7-12,15-20,23-24H,6,13-14,21-22,25H2,1-2H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method


Eur J Med Chem 58: 84-97 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.003
BindingDB Entry DOI: 10.7270/Q2DR2WMH
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26113
PNG
(2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...)
Show SMILES OC(=O)c1ccnc(c1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50392582
PNG
(CHEMBL2153014)
Show SMILES O=c1cc2n(nc(nc2cc1N1CCN(CC1)c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H25N5O/c35-28-21-26-25(20-27(28)33-18-16-32(17-19-33)23-12-6-2-7-13-23)30-29(22-10-4-1-5-11-22)31-34(26)24-14-8-3-9-15-24/h1-15,20-21H,16-19H2
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n/an/a 2.20E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 20 mins by Ellman's method


Eur J Med Chem 58: 84-97 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.003
BindingDB Entry DOI: 10.7270/Q2DR2WMH
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Mus musculus)
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of mouse Histone-lysine N-methyltransferase G9a


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 2.57E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50392585
PNG
(CHEMBL2153030)
Show SMILES CN(C)CCCN(C)c1cc2nc(nn3c4ccccc4c(c23)c1=O)-c1ccccc1
Show InChI InChI=1S/C25H25N5O/c1-28(2)14-9-15-29(3)21-16-19-23-22(24(21)31)18-12-7-8-13-20(18)30(23)27-25(26-19)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method


Eur J Med Chem 58: 84-97 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.003
BindingDB Entry DOI: 10.7270/Q2DR2WMH
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50448441
PNG
(CHEMBL3124975)
Show SMILES O=C1[C@@H]2SS[C@H](N1Cc1ccccc1)C(=O)N2Cc1ccccc1 |r|
Show InChI InChI=1S/C18H16N2O2S2/c21-15-18-20(12-14-9-5-2-6-10-14)16(22)17(23-24-18)19(15)11-13-7-3-1-4-8-13/h1-10,17-18H,11-12H2/t17-,18-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50448441
PNG
(CHEMBL3124975)
Show SMILES O=C1[C@@H]2SS[C@H](N1Cc1ccccc1)C(=O)N2Cc1ccccc1 |r|
Show InChI InChI=1S/C18H16N2O2S2/c21-15-18-20(12-14-9-5-2-6-10-14)16(22)17(23-24-18)19(15)11-13-7-3-1-4-8-13/h1-10,17-18H,11-12H2/t17-,18-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50448441
PNG
(CHEMBL3124975)
Show SMILES O=C1[C@@H]2SS[C@H](N1Cc1ccccc1)C(=O)N2Cc1ccccc1 |r|
Show InChI InChI=1S/C18H16N2O2S2/c21-15-18-20(12-14-9-5-2-6-10-14)16(22)17(23-24-18)19(15)11-13-7-3-1-4-8-13/h1-10,17-18H,11-12H2/t17-,18-/m0/s1
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n/an/a 5.11E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride ...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM26113
PNG
(2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...)
Show SMILES OC(=O)c1ccnc(c1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431024
PNG
(CHEMBL2338321)
Show SMILES OC(=O)c1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O
Show InChI InChI=1S/C15H8O6/c16-9-3-1-2-6-10(9)14(19)11-7(12(6)17)4-5-8(13(11)18)15(20)21/h1-5,16,18H,(H,20,21)
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431015
PNG
(CHEMBL2338329 | US9115085, Compound A Form A | US9...)
Show SMILES Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
Show InChI InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50448442
PNG
(CHEMBL3124976)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)S3)[C@]12C[C@]34S[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r|
Show InChI InChI=1S/C30H28N6O6S2/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)43-27)26-12-28-22(40)34(2)30(14-38,44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50448442
PNG
(CHEMBL3124976)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)S3)[C@]12C[C@]34S[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r|
Show InChI InChI=1S/C30H28N6O6S2/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)43-27)26-12-28-22(40)34(2)30(14-38,44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate...


J Med Chem 56: 8616-25 (2013)


Article DOI: 10.1021/jm401063r
BindingDB Entry DOI: 10.7270/Q2NS0WDK
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50371704
PNG
(CHEMBL270415)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S([O-])(=O)=O
Show InChI InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)/p-1
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50328019
PNG
(2-(3-hydroxypicolinamido)acetic acid | CHEMBL12565...)
Show SMILES OC(=O)CNC(=O)c1ncccc1O
Show InChI InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431022
PNG
(CHEMBL2338323)
Show SMILES CNS(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H10N2O3S/c1-11-16(14,15)9-5-4-8(13)10-7(9)3-2-6-12-10/h2-6,11,13H,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Lysine-specific demethylase 3A


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26106
PNG
(CHEMBL90852 | N-oxalyl glycine, 1a | NOG | Oxalylg...)
Show SMILES OC(=O)CNC(=O)C(O)=O
Show InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Jumonji domain-containing protein 2C (JMJD2C)


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Jumonji domain-containing protein 2A (JMJD2A)


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431023
PNG
(CHEMBL2338322)
Show SMILES NS(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C9H8N2O3S/c10-15(13,14)8-4-3-7(12)9-6(8)2-1-5-11-9/h1-5,12H,(H2,10,13,14)
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431017
PNG
(CHEMBL2338327)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)c1nc(Cl)c2ccccc2c1O |r|
Show InChI InChI=1S/C19H15ClN2O4/c20-17-13-9-5-4-8-12(13)16(23)15(22-17)18(24)21-14(19(25)26)10-11-6-2-1-3-7-11/h1-9,14,23H,10H2,(H,21,24)(H,25,26)/t14-/m1/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Jumonji domain-containing protein 2A (JMJD2A)


(Homo sapiens (Human))
BDBM103845
PNG
(4HQ derivative 8)
Show SMILES CCCCCCCc1nc(C(=O)NCC(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C19H24N2O4/c1-2-3-4-5-6-11-15-13-9-7-8-10-14(13)18(24)17(21-15)19(25)20-12-16(22)23/h7-10,24H,2-6,11-12H2,1H3,(H,20,25)(H,22,23)
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n/an/a 4.30E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431018
PNG
(CHEMBL2338326)
Show SMILES OC(=O)CNC(=O)c1ncc(cc1O)-c1ccc2ccccc2c1
Show InChI InChI=1S/C18H14N2O4/c21-15-8-14(9-19-17(15)18(24)20-10-16(22)23)13-6-5-11-3-1-2-4-12(11)7-13/h1-9,21H,10H2,(H,20,24)(H,22,23)
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n/an/a 4.30E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM26106
PNG
(CHEMBL90852 | N-oxalyl glycine, 1a | NOG | Oxalylg...)
Show SMILES OC(=O)CNC(=O)C(O)=O
Show InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
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n/an/a 4.40E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM103843
PNG
(4HQ derivative 6)
Show SMILES OC(=O)CNC(=O)c1nc(Cc2ccccc2)c2ccccc2c1O
Show InChI InChI=1S/C19H16N2O4/c22-16(23)11-20-19(25)17-18(24)14-9-5-4-8-13(14)15(21-17)10-12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,20,25)(H,22,23)
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n/an/a 5.20E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50277936
PNG
((R)-2-(1-chloro-4-hydroxyisoquinoline-3-carboxamid...)
Show SMILES C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O |r|
Show InChI InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/t6-/m1/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431016
PNG
(CHEMBL2338328)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(Cl)c2ccccc2c1O |r|
Show InChI InChI=1S/C19H15ClN2O4/c20-17-13-9-5-4-8-12(13)16(23)15(22-17)18(24)21-14(19(25)26)10-11-6-2-1-3-7-11/h1-9,14,23H,10H2,(H,21,24)(H,25,26)/t14-/m0/s1
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n/an/a 8.40E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Jumonji domain-containing protein 2C (JMJD2C)


(Homo sapiens (Human))
BDBM103845
PNG
(4HQ derivative 8)
Show SMILES CCCCCCCc1nc(C(=O)NCC(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C19H24N2O4/c1-2-3-4-5-6-11-15-13-9-7-8-10-14(13)18(24)17(21-15)19(25)20-12-16(22)23/h7-10,24H,2-6,11-12H2,1H3,(H,20,25)(H,22,23)
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n/an/a 8.60E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431020
PNG
(CHEMBL2030875)
Show SMILES OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)c1ncccc1O |r|
Show InChI InChI=1S/C20H18N2O4S/c23-17-6-3-9-21-18(17)19(24)22-16(20(25)26)12-27-11-13-7-8-14-4-1-2-5-15(14)10-13/h1-10,16,23H,11-12H2,(H,22,24)(H,25,26)/t16-/m0/s1
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Jumonji domain-containing protein 2C (JMJD2C)


(Homo sapiens (Human))
BDBM103846
PNG
(4HQ derivative 9)
Show SMILES OC(=O)CNC(=O)c1nc(Cc2ccccc2)c2ccc(Br)cc2c1O
Show InChI InChI=1S/C19H15BrN2O4/c20-12-6-7-13-14(9-12)18(25)17(19(26)21-10-16(23)24)22-15(13)8-11-4-2-1-3-5-11/h1-7,9,25H,8,10H2,(H,21,26)(H,23,24)
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University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431019
PNG
(CHEMBL2338325)
Show SMILES OC(=O)CNC(=O)c1ncc(cc1O)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H14N2O5/c21-14-4-3-10-5-11(1-2-12(10)6-14)13-7-15(22)17(19-8-13)18(25)20-9-16(23)24/h1-8,21-22H,9H2,(H,20,25)(H,23,24)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (Human))
BDBM103845
PNG
(4HQ derivative 8)
Show SMILES CCCCCCCc1nc(C(=O)NCC(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C19H24N2O4/c1-2-3-4-5-6-11-15-13-9-7-8-10-14(13)18(24)17(21-15)19(25)20-12-16(22)23/h7-10,24H,2-6,11-12H2,1H3,(H,20,25)(H,22,23)
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n/an/a 9.90E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (Human))
BDBM103844
PNG
(4HQ derivative 7)
Show SMILES OC(=O)CNC(=O)c1nc(CC=C)c2ccccc2c1O
Show InChI InChI=1S/C15H14N2O4/c1-2-5-11-9-6-3-4-7-10(9)14(20)13(17-11)15(21)16-8-12(18)19/h2-4,6-7,20H,1,5,8H2,(H,16,21)(H,18,19)
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University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (Human))
BDBM103842
PNG
(4HQ derivative 4)
Show SMILES Cc1nc(C(=O)NCC(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C13H12N2O4/c1-7-8-4-2-3-5-9(8)12(18)11(15-7)13(19)14-6-10(16)17/h2-5,18H,6H2,1H3,(H,14,19)(H,16,17)
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University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
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