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Compile Data Set for Download or QSAR

Found 193 hits with Last Name = 'beaufils' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4104310
PNG
PDB

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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
CHEMBL4091152
PNG
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4091152
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4070212
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50131810
PNG
(CHEMBL3634602)
Show SMILES C[C@@H](Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1cccnn1 |r|
Show InChI InChI=1/C16H14ClN3O5/c1-9(11-3-2-5-18-19-11)24-13-8-14-12(7-10(13)17)20(16(23)25-14)6-4-15(21)22/h2-3,5,7-9H,4,6H2,1H3,(H,21,22)/t9-/s2
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4062730
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4084414
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4081917
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4070050
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4077245
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4074106
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237995
PNG
(CHEMBL4096688)
Show SMILES NC(CO)(CO)CO.OC(=O)CCn1c2cc(Cl)c(OC3CC3)cc2oc1=O
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens


Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4081917
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237995
PNG
(CHEMBL4096688)
Show SMILES NC(CO)(CO)CO.OC(=O)CCn1c2cc(Cl)c(OC3CC3)cc2oc1=O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4099039
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4071379
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4075380
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Pseudomonas fluorescens)
CHEMBL4070212
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4086792
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4091152
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50131813
PNG
(CHEMBL3634599)
Show SMILES CC(Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1ccccn1
Show InChI InChI=1/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4076924
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4092169
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4099913
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4071379
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4075695
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4072423
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237991
PNG
(CHEMBL4071986)
Show SMILES NC(CO)(CO)CO.CCOc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.


Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237991
PNG
(CHEMBL4071986)
Show SMILES NC(CO)(CO)CO.CCOc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4064339
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4071903
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4091152
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4085877
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237998
PNG
(CHEMBL1881960)
Show SMILES Oc1nc2cc(Cl)c(Cl)cc2o1
PDB

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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of from norepinephrine transporter of frozen rat caudate membranes


Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4099039
PNG
PDB

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4092205
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237998
PNG
(CHEMBL1881960)
Show SMILES Oc1nc2cc(Cl)c(Cl)cc2o1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens


Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4091152
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237994
PNG
(CHEMBL4082723)
Show SMILES NC(CO)(CO)CO.CCc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4079327
PNG
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237994
PNG
(CHEMBL4082723)
Show SMILES NC(CO)(CO)CO.CCc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
PDB

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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.


Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118668
PNG
(CHEMBL3617086)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16BrF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118669
PNG
(CHEMBL3617083)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237992
PNG
(CHEMBL4061355)
Show SMILES COc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
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GlaxoSmithKline

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237992
PNG
(CHEMBL4061355)
Show SMILES COc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238000
PNG
(CHEMBL4061977)
Show SMILES OC(=O)CCn1c2cc(Cl)ccc2oc1=O
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of from norepinephrine transporter of frozen rat caudate membranes


Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237999
PNG
(CHEMBL4064834)
Show SMILES NC(CO)(CO)CO.Cc1cc2oc(=O)[nH]c2cc1Cl
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GlaxoSmithKline

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2023-2028 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.078
BindingDB Entry DOI: 10.7270/Q23R0W54
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50131814
PNG
(CHEMBL3634598)
Show SMILES Cc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
Show InChI InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
CHEMBL4063199
PNG
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b00055
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118637
PNG
(CHEMBL3617084)
Show SMILES CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1 |r|
Show InChI InChI=1/C19H19BrFN5O/c1-3-4-5-13-9-17(27)26-19(24-13)15(10-22)18(25-26)23-11(2)14-7-6-12(20)8-16(14)21/h6-9,11,24H,3-5H2,1-2H3,(H,23,25)/t11-/s2
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
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