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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'wangtrakuldee' and Initial = 'p'   
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
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533570
PNG
(CHEMBL4435662 | US11459295, Compound LM5750A 8b)
Show SMILES CC[C@@H](C(O)=O)c1ccc2cc(OC)ccc2c1 |r|
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m1/s1
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31n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preinc...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533570
PNG
(CHEMBL4435662 | US11459295, Compound LM5750A 8b)
Show SMILES CC[C@@H](C(O)=O)c1ccc2cc(OC)ccc2c1 |r|
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m1/s1
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750n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 using assessed as reduction in NADPH-dependent reduction of delat4-androsten-3,17-dione preincubat...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50437324
PNG
(CHEMBL2407597)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cc1C(O)=O
Show InChI InChI=1S/C14H12BrNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(15)8-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)
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n/an/a 9n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533573
PNG
(CHEMBL4437291 | US11459295, Compound (R) 4a)
Show SMILES CSc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533571
PNG
(CHEMBL1618254 | US11459295, Compound R-Naproxen (1...)
Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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n/an/a 55n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 55n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533576
PNG
(CHEMBL4551048 | US11459295, Compound LM5752(+-) 4)
Show SMILES CSc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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n/an/a 60n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of COX1 in ram seminal vesicles using arachidonic acid as substrate assessed as reduction in PGH2 conversion to PGG2 by measuring TMPD oxi...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533577
PNG
(CHEMBL1236131 | US11459295, Compound (S) 4b)
Show SMILES CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533572
PNG
(CHEMBL4457933 | US11459295, Compound LM5753(+-) 3)
Show SMILES CCOc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C15H16O3/c1-3-18-14-7-6-12-8-11(10(2)15(16)17)4-5-13(12)9-14/h4-10H,3H2,1-2H3,(H,16,17)
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n/an/a 100n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533570
PNG
(CHEMBL4435662 | US11459295, Compound LM5750A 8b)
Show SMILES CC[C@@H](C(O)=O)c1ccc2cc(OC)ccc2c1 |r|
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533569
PNG
(CHEMBL4446810 | US11459295, Compound LM5751(+-) 2)
Show SMILES CCc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C15H16O2/c1-3-11-4-5-14-9-12(10(2)15(16)17)6-7-13(14)8-11/h4-10H,3H2,1-2H3,(H,16,17)
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n/an/a 120n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533574
PNG
(CHEMBL4437071 | US11459295, Compound LM5750(+-) 8)
Show SMILES CCC(C(O)=O)c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)
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n/an/a 120n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533568
PNG
(CHEMBL4466610 | US11459295, Compound LM5750B 8a)
Show SMILES CC[C@H](C(O)=O)c1ccc2cc(OC)ccc2c1 |r|
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m0/s1
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM54706
PNG
(2-(6-methoxy-2-naphthalenyl)acetic acid | 2-(6-met...)
Show SMILES COc1ccc2cc(CC(O)=O)ccc2c1
Show InChI InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
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n/an/a 650n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533578
PNG
(CHEMBL4459662)
Show SMILES CC(C(O)=O)c1ccc2cc(ccc2c1)S(C)(=O)=O
Show InChI InChI=1S/C14H14O4S/c1-9(14(15)16)10-3-4-12-8-13(19(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) using arachidonic acid as substrate assessed as reduction in PGH2 conversion to PGG2 by measuring TMPD oxidation ...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533567
PNG
(CHEMBL4473378)
Show SMILES CC(C(O)=O)c1ccc2cc(ccc2c1)[S+](C)[O-]
Show InChI InChI=1S/C14H14O3S/c1-9(14(15)16)10-3-4-12-8-13(18(2)17)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM32203
PNG
(8-quinolinol | CHEMBL310555 | US10005735, Table 1....)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
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n/an/a 1.27E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 1.27E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533577
PNG
(CHEMBL1236131 | US11459295, Compound (S) 4b)
Show SMILES CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533576
PNG
(CHEMBL4551048 | US11459295, Compound LM5752(+-) 4)
Show SMILES CSc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533568
PNG
(CHEMBL4466610 | US11459295, Compound LM5750B 8a)
Show SMILES CC[C@H](C(O)=O)c1ccc2cc(OC)ccc2c1 |r|
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533569
PNG
(CHEMBL4446810 | US11459295, Compound LM5751(+-) 2)
Show SMILES CCc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C15H16O2/c1-3-11-4-5-14-9-12(10(2)15(16)17)6-7-13(14)8-11/h4-10H,3H2,1-2H3,(H,16,17)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50533568
PNG
(CHEMBL4466610 | US11459295, Compound LM5750B 8a)
Show SMILES CC[C@H](C(O)=O)c1ccc2cc(OC)ccc2c1 |r|
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m0/s1
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n/an/a 1.93E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of COX1 in ram seminal vesicles using arachidonic acid as substrate assessed as reduction in PGH2 conversion to PGG2 by measuring TMPD oxi...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50065785
PNG
(2-Methyl-quinolin-8-ol | CHEMBL316892)
Show SMILES Cc1ccc2cccc(O)c2n1
Show InChI InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
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n/an/a 2.03E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM32203
PNG
(8-quinolinol | CHEMBL310555 | US10005735, Table 1....)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
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n/an/a 2.03E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533572
PNG
(CHEMBL4457933 | US11459295, Compound LM5753(+-) 3)
Show SMILES CCOc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C15H16O3/c1-3-18-14-7-6-12-8-11(10(2)15(16)17)4-5-13(12)9-14/h4-10H,3H2,1-2H3,(H,16,17)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50437326
PNG
(CHEMBL2407599)
Show SMILES Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12
Show InChI InChI=1S/C14H15ClN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2
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n/an/a 2.66E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533571
PNG
(CHEMBL1618254 | US11459295, Compound R-Naproxen (1...)
Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1
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n/an/a 2.75E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533578
PNG
(CHEMBL4459662)
Show SMILES CC(C(O)=O)c1ccc2cc(ccc2c1)S(C)(=O)=O
Show InChI InChI=1S/C14H14O4S/c1-9(14(15)16)10-3-4-12-8-13(19(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50437325
PNG
(CHEMBL1368981)
Show SMILES CN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
Show InChI InChI=1S/C15H18ClN3O/c1-18-5-7-19(8-6-18)10-11-9-13(16)12-3-2-4-17-14(12)15(11)20/h2-4,9,20H,5-8,10H2,1H3
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n/an/a 3.81E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533573
PNG
(CHEMBL4437291 | US11459295, Compound (R) 4a)
Show SMILES CSc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1
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n/an/a 4.35E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50533575
PNG
(CHEMBL4447175 | US11459295, Compound LM5885 (+-) 7)
Show SMILES CCC(C(=O)NS(C)(=O)=O)c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C16H19NO4S/c1-4-15(16(18)17-22(3,19)20)13-6-5-12-10-14(21-2)8-7-11(12)9-13/h5-10,15H,4H2,1-3H3,(H,17,18)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533567
PNG
(CHEMBL4473378)
Show SMILES CC(C(O)=O)c1ccc2cc(ccc2c1)[S+](C)[O-]
Show InChI InChI=1S/C14H14O3S/c1-9(14(15)16)10-3-4-12-8-13(18(2)17)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50533574
PNG
(CHEMBL4437071 | US11459295, Compound LM5750(+-) 8)
Show SMILES CCC(C(O)=O)c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...


J Med Chem 59: 7431-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00160
BindingDB Entry DOI: 10.7270/Q21Z47WN
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50437327
PNG
(CHEMBL2023325)
Show SMILES Oc1c(CN2CCCCC2)cc(Cl)c2cccnc12
Show InChI InChI=1S/C15H17ClN2O/c16-13-9-11(10-18-7-2-1-3-8-18)15(19)14-12(13)5-4-6-17-14/h4-6,9,19H,1-3,7-8,10H2
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n/an/a 7.68E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM32203
PNG
(8-quinolinol | CHEMBL310555 | US10005735, Table 1....)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
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n/an/a 1.29E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged methionine aminopeptidase 1 expressed in Escherichia coli BL21(DE3) using methionylprolyl-p-ni...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 1.29E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM50065785
PNG
(2-Methyl-quinolin-8-ol | CHEMBL316892)
Show SMILES Cc1ccc2cccc(O)c2n1
Show InChI InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM50437328
PNG
(CHEMBL2407598)
Show SMILES Oc1ccc(c2cccnc12)S(O)(=O)=O
Show InChI InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged methionine aminopeptidase 1 expressed in Escherichia coli BL21(DE3) using methionylprolyl-p-ni...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM50065785
PNG
(2-Methyl-quinolin-8-ol | CHEMBL316892)
Show SMILES Cc1ccc2cccc(O)c2n1
Show InChI InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged methionine aminopeptidase 1 expressed in Escherichia coli BL21(DE3) using methionylprolyl-p-ni...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50211290
PNG
(CHEMBL2407096)
Show SMILES CC(C)(C)c1ccc(CSc2nnc(N)[nH]2)cc1
Show InChI InChI=1S/C13H18N4S/c1-13(2,3)10-6-4-9(5-7-10)8-18-12-15-11(14)16-17-12/h4-7H,8H2,1-3H3,(H3,14,15,16,17)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM50211290
PNG
(CHEMBL2407096)
Show SMILES CC(C)(C)c1ccc(CSc2nnc(N)[nH]2)cc1
Show InChI InChI=1S/C13H18N4S/c1-13(2,3)10-6-4-9(5-7-10)8-18-12-15-11(14)16-17-12/h4-7H,8H2,1-3H3,(H3,14,15,16,17)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged methionine aminopeptidase 1 expressed in Escherichia coli BL21(DE3) using methionylprolyl-p-ni...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
BindingDB Entry DOI: 10.7270/Q2125VV2
More data for this
Ligand-Target Pair
Methionine aminopeptidase 1


(Homo sapiens (Human))
BDBM32203
PNG
(8-quinolinol | CHEMBL310555 | US10005735, Table 1....)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50065785
PNG
(2-Methyl-quinolin-8-ol | CHEMBL316892)
Show SMILES Cc1ccc2cccc(O)c2n1
Show InChI InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
PDB
MMDB

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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 2


ACS Med Chem Lett 4: (2013)


Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
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