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Compile Data Set for Download or QSAR

Found 414 hits with Last Name = 'o''connell' and Initial = 'c'   
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))
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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n/an/a 0.200n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072123
PNG
(CHEMBL3407904)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-3-1-2-6(10(7)13)8-4-9(11(16)17)15-5-14-8/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072120
PNG
(CHEMBL3407901)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072122
PNG
(CHEMBL3407903)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072082
PNG
(CHEMBL3407865)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072077
PNG
(CHEMBL3407866)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H6Cl2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072079
PNG
(CHEMBL3407913)
Show SMILES Cc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072131
PNG
(CHEMBL3407914)
Show SMILES Cc1ccc(cc1F)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9FN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072121
PNG
(CHEMBL3407902)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-3-6(1-2-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50059858
PNG
((S)-2-((3Z,6E)-(2S,5S,8R)-8-Amino-2-benzyl-5-isopr...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)\C=C/[C@@H](\C=C\[C@@H](N)CS)C(C)C)C(O)=O
Show InChI InChI=1S/C24H36N2O3S2/c1-17(2)19(11-12-21(25)16-30)9-10-20(15-18-7-5-4-6-8-18)23(27)26-22(24(28)29)13-14-31-3/h4-12,17,19-22,30H,13-16,25H2,1-3H3,(H,26,27)(H,28,29)/b10-9-,12-11+/t19-,20+,21+,22-/m0/s1
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Eisai Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2095-100 (1999)


BindingDB Entry DOI: 10.7270/Q2Z038PQ
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072136
PNG
(CHEMBL3407920)
Show SMILES COc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O3/c1-18-11-3-2-7(4-8(11)13)9-5-10(12(16)17)15-6-14-9/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072143
PNG
(CHEMBL3407924)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc2occc2c1
Show InChI InChI=1S/C13H8N2O3/c16-13(17)11-6-10(14-7-15-11)8-1-2-12-9(5-8)3-4-18-12/h1-7H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50079813
PNG
(2-[1-[5-amino-6-sulfanyl-(5R)-hexanoyl]-4-phenoxy-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)CCC[C@@H](N)CS)Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H33N3O5S2/c1-32-11-10-18(22(28)29)24-21(27)19-12-17(30-16-7-3-2-4-8-16)13-25(19)20(26)9-5-6-15(23)14-31/h2-4,7-8,15,17-19,31H,5-6,9-14,23H2,1H3,(H,24,27)(H,28,29)/t15-,17+,18+,19+/m1/s1
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Eisai Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2095-100 (1999)


BindingDB Entry DOI: 10.7270/Q2Z038PQ
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072175
PNG
(CHEMBL3407926)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2COC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O4/c15-10-3-8(1-2-13(10)21-9-5-20-6-9)11-4-12(14(18)19)17-7-16-11/h1-4,7,9H,5-6H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072101
PNG
(CHEMBL3407883)
Show SMILES Clc1ccc(cc1Cl)-c1cc(ncn1)-c1nn[nH]n1
Show InChI InChI=1S/C11H6Cl2N6/c12-7-2-1-6(3-8(7)13)9-4-10(15-5-14-9)11-16-18-19-17-11/h1-5H,(H,16,17,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072080
PNG
(CHEMBL3407919)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C12H6ClF3N2O3/c13-7-3-6(1-2-10(7)21-12(14,15)16)8-4-9(11(19)20)18-5-17-8/h1-5H,(H,19,20)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50094519
PNG
((R)-1,1,1-Trifluoro-3-{(3-phenoxy-phenyl)-[3-(1,1,...)
Show SMILES O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C24H20F7NO3/c25-22(26)24(30,31)35-20-11-4-6-16(12-20)14-32(15-21(33)23(27,28)29)17-7-5-10-19(13-17)34-18-8-2-1-3-9-18/h1-13,21-22,33H,14-15H2/t21-/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072092
PNG
(CHEMBL3407874)
Show SMILES OC(=O)c1cc(ccn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H7Cl2NO2/c13-9-2-1-7(5-10(9)14)8-3-4-15-11(6-8)12(16)17/h1-6H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072077
PNG
(CHEMBL3407866)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H6Cl2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072079
PNG
(CHEMBL3407913)
Show SMILES Cc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072126
PNG
(CHEMBL3407908)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C12H6ClF3N2O2/c13-8-3-6(1-2-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50072077
PNG
(CHEMBL3407866)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H6Cl2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072141
PNG
(CHEMBL3407921)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C14H13ClN2O3/c1-8(2)20-13-4-3-9(5-10(13)15)11-6-12(14(18)19)17-7-16-11/h3-8H,1-2H3,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072095
PNG
(CHEMBL3407877)
Show SMILES OC(=O)c1ncnc(c1F)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H5Cl2FN2O2/c12-6-2-1-5(3-7(6)13)9-8(14)10(11(17)18)16-4-15-9/h1-4H,(H,17,18)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50072079
PNG
(CHEMBL3407913)
Show SMILES Cc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072098
PNG
(CHEMBL3407880)
Show SMILES Cc1c(ncnc1-c1ccc(Cl)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C12H8Cl2N2O2/c1-6-10(15-5-16-11(6)12(17)18)7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,17,18)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50376718
PNG
(CHEMBL261502)
Show SMILES Cc1c(Cl)ccc(OCC(=O)Nc2ccc(cc2)-c2nc3cc(ccc3o2)C#N)c1C
Show InChI InChI=1S/C24H18ClN3O3/c1-14-15(2)21(10-8-19(14)25)30-13-23(29)27-18-6-4-17(5-7-18)24-28-20-11-16(12-26)3-9-22(20)31-24/h3-11H,13H2,1-2H3,(H,27,29)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50079803
PNG
((S)-2-{[(2S,4S)-1-((E)-(2S,5R)-5-Amino-2-isopropyl...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](\C=C\[C@@H](N)CS)C(C)C)Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C25H37N3O5S2/c1-16(2)20(10-9-17(26)15-34)24(30)28-14-19(33-18-7-5-4-6-8-18)13-22(28)23(29)27-21(25(31)32)11-12-35-3/h4-10,16-17,19-22,34H,11-15,26H2,1-3H3,(H,27,29)(H,31,32)/b10-9+/t17-,19+,20-,21+,22+/m1/s1
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Eisai Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2095-100 (1999)


BindingDB Entry DOI: 10.7270/Q2Z038PQ
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Mus musculus)
BDBM50072080
PNG
(CHEMBL3407919)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C12H6ClF3N2O3/c13-7-3-6(1-2-10(7)21-12(14,15)16)8-4-9(11(19)20)18-5-17-8/h1-5H,(H,19,20)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50376712
PNG
(CHEMBL259502)
Show SMILES Cc1cc(Br)ccc1OCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2o1)C#N
Show InChI InChI=1S/C23H16BrN3O3/c1-14-10-17(24)5-9-20(14)29-13-22(28)26-18-6-3-16(4-7-18)23-27-19-11-15(12-25)2-8-21(19)30-23/h2-11H,13H2,1H3,(H,26,28)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072080
PNG
(CHEMBL3407919)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C12H6ClF3N2O3/c13-7-3-6(1-2-10(7)21-12(14,15)16)8-4-9(11(19)20)18-5-17-8/h1-5H,(H,19,20)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072118
PNG
(CHEMBL3407899)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-7(2-4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072094
PNG
(CHEMBL3407876)
Show SMILES Cc1nc(cc(n1)-c1ccc(Cl)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C12H8Cl2N2O2/c1-6-15-10(5-11(16-6)12(17)18)7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,17,18)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072167
PNG
(CHEMBL3407925)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CCC2)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c16-11-6-9(4-5-14(11)21-10-2-1-3-10)12-7-13(15(19)20)18-8-17-12/h4-8,10H,1-3H2,(H,19,20)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072102
PNG
(CHEMBL3407884)
Show SMILES Clc1ccc(cc1Cl)-c1cc(ncn1)-c1noc(=O)[nH]1
Show InChI InChI=1S/C12H6Cl2N4O2/c13-7-2-1-6(3-8(7)14)9-4-10(16-5-15-9)11-17-12(19)20-18-11/h1-5H,(H,17,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072122
PNG
(CHEMBL3407903)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50376713
PNG
(CHEMBL259710)
Show SMILES Clc1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3cc(ccc3o2)C#N)c2CCCc12
Show InChI InChI=1S/C25H18ClN3O3/c26-20-9-11-22(19-3-1-2-18(19)20)31-14-24(30)28-17-7-5-16(6-8-17)25-29-21-12-15(13-27)4-10-23(21)32-25/h4-12H,1-3,14H2,(H,28,30)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072136
PNG
(CHEMBL3407920)
Show SMILES COc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O3/c1-18-11-3-2-7(4-8(11)13)9-5-10(12(16)17)15-6-14-9/h2-6H,1H3,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50079810
PNG
(2-[1-[5-amino-2-isopropyl-6-sulfanyl-(2S,3E,5R)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1C[C@@H](CN1C[C@H](\C=C\[C@@H](N)CS)C(C)C)Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C25H39N3O4S2/c1-17(2)18(9-10-19(26)16-33)14-28-15-21(32-20-7-5-4-6-8-20)13-23(28)24(29)27-22(25(30)31)11-12-34-3/h4-10,17-19,21-23,33H,11-16,26H2,1-3H3,(H,27,29)(H,30,31)/b10-9+/t18-,19+,21-,22-,23-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2095-100 (1999)


BindingDB Entry DOI: 10.7270/Q2Z038PQ
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072129
PNG
(CHEMBL3407911)
Show SMILES Cc1cccc(c1)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H10N2O2/c1-8-3-2-4-9(5-8)10-6-11(12(15)16)14-7-13-10/h2-7H,1H3,(H,15,16)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072080
PNG
(CHEMBL3407919)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C12H6ClF3N2O3/c13-7-3-6(1-2-10(7)21-12(14,15)16)8-4-9(11(19)20)18-5-17-8/h1-5H,(H,19,20)
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n/an/a 17n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50376719
PNG
(CHEMBL258795)
Show SMILES FC(F)(F)c1cc(OCC(=O)Nc2ccc(cc2)-c2nc3cc(ccc3o2)C#N)ccc1Cl
Show InChI InChI=1S/C23H13ClF3N3O3/c24-18-7-6-16(10-17(18)23(25,26)27)32-12-21(31)29-15-4-2-14(3-5-15)22-30-19-9-13(11-28)1-8-20(19)33-22/h1-10H,12H2,(H,29,31)
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50376711
PNG
(CHEMBL259503)
Show SMILES COC(=O)c1c(Cl)ccc(OCC(=O)Nc2ccc(cc2)-c2nc3cc(ccc3o2)C#N)c1C
Show InChI InChI=1S/C25H18ClN3O5/c1-14-20(10-8-18(26)23(14)25(31)32-2)33-13-22(30)28-17-6-4-16(5-7-17)24-29-19-11-15(12-27)3-9-21(19)34-24/h3-11H,13H2,1-2H3,(H,28,30)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50079803
PNG
((S)-2-{[(2S,4S)-1-((E)-(2S,5R)-5-Amino-2-isopropyl...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](\C=C\[C@@H](N)CS)C(C)C)Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C25H37N3O5S2/c1-16(2)20(10-9-17(26)15-34)24(30)28-14-19(33-18-7-5-4-6-8-18)13-22(28)23(29)27-21(25(31)32)11-12-35-3/h4-10,16-17,19-22,34H,11-15,26H2,1-3H3,(H,27,29)(H,31,32)/b10-9+/t17-,19+,20-,21+,22+/m1/s1
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Eisai Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2095-100 (1999)


BindingDB Entry DOI: 10.7270/Q2Z038PQ
More data for this
Ligand-Target Pair
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