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Compile Data Set for Download or QSAR

Found 258 hits with Last Name = 'tsuboi' and Initial = 'k'   
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
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010335
PNG
(CHEMBL3263577)
Show SMILES OCc1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c32-19-20-7-6-10-24(17-20)21-12-14-22(15-13-21)25-18-31(29-28-25)27(33)30-16-5-4-11-26(30)23-8-2-1-3-9-23/h1-3,6-10,12-15,17-18,26,32H,4-5,11,16,19H2
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n/an/a 0.200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010336
PNG
(CHEMBL3263579)
Show SMILES O=C(N1CCCCC1)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
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n/an/a 0.200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010337
PNG
(CHEMBL3263582)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
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n/an/a 0.200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010336
PNG
(CHEMBL3263579)
Show SMILES O=C(N1CCCCC1)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
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n/an/a 0.210n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010335
PNG
(CHEMBL3263577)
Show SMILES OCc1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c32-19-20-7-6-10-24(17-20)21-12-14-22(15-13-21)25-18-31(29-28-25)27(33)30-16-5-4-11-26(30)23-8-2-1-3-9-23/h1-3,6-10,12-15,17-18,26,32H,4-5,11,16,19H2
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n/an/a 0.240n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010337
PNG
(CHEMBL3263582)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
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n/an/a 0.310n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010337
PNG
(CHEMBL3263582)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
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n/an/a 0.820n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins ...

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010336
PNG
(CHEMBL3263579)
Show SMILES O=C(N1CCCCC1)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
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n/an/a 1.30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins ...

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010335
PNG
(CHEMBL3263577)
Show SMILES OCc1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c32-19-20-7-6-10-24(17-20)21-12-14-22(15-13-21)25-18-31(29-28-25)27(33)30-16-5-4-11-26(30)23-8-2-1-3-9-23/h1-3,6-10,12-15,17-18,26,32H,4-5,11,16,19H2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins ...

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50549706
PNG
(CHEMBL4744083)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)-c1ccccc1N1CCCCC1
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010337
PNG
(CHEMBL3263582)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
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n/an/a 3.90n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measu...

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576346
PNG
(CHEMBL4858480)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)-c1cc(F)ccc1N1CCCCC1
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192306
PNG
(US9187450, 52)
Show SMILES CC(C)S(=O)(=O)N(C)Cc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C39H49F6N5O3S/c1-23(2)54(52,53)49(5)22-24-20-46-36(47-21-24)50-16-12-27(13-17-50)35-33(34(40)26-6-8-28(9-7-26)39(43,44)45)31(25-10-14-38(41,42)15-11-25)32-29(48-35)18-37(3,4)19-30(32)51/h6-9,20-21,23,25,27,30,34,51H,10-19,22H2,1-5H3/t30-,34-/m0/s1
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n/an/a 6n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192305
PNG
(US9187450, 51)
Show SMILES CN(Cc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F)S(C)(=O)=O |r|
Show InChI InChI=1S/C37H45F6N5O3S/c1-35(2)17-27-30(28(49)18-35)29(23-9-13-36(39,40)14-10-23)31(32(38)24-5-7-26(8-6-24)37(41,42)43)33(46-27)25-11-15-48(16-12-25)34-44-19-22(20-45-34)21-47(3)52(4,50)51/h5-8,19-20,23,25,28,32,49H,9-18,21H2,1-4H3/t28-,32-/m0/s1
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n/an/a 6n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576347
PNG
(CHEMBL4849479)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)-c1c(F)cccc1N1CCCCC1
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n/an/a 6.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192303
PNG
(US9187450, 49 | US9321747, 2)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(OCC(CO)CO)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C38H46F6N4O4/c1-36(2)15-28-31(29(51)16-36)30(23-7-11-37(40,41)12-8-23)32(33(39)24-3-5-26(6-4-24)38(42,43)44)34(47-28)25-9-13-48(14-10-25)35-45-17-27(18-46-35)52-21-22(19-49)20-50/h3-6,17-18,22-23,25,29,33,49-51H,7-16,19-21H2,1-2H3/t29-,33-/m0/s1
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n/an/a 8n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192295
PNG
(US9187450, 43 | US9321747, 12)
Show SMILES CC(C)(O)CCOc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C39H48F6N4O3/c1-36(2)19-28-31(29(50)20-36)30(23-9-13-38(41,42)14-10-23)32(33(40)24-5-7-26(8-6-24)39(43,44)45)34(48-28)25-11-16-49(17-12-25)35-46-21-27(22-47-35)52-18-15-37(3,4)51/h5-8,21-23,25,29,33,50-51H,9-20H2,1-4H3/t29-,33-/m0/s1
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n/an/a 9n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576345
PNG
(CHEMBL4853796)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)-c1ccc(F)cc1N1CCCCC1
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n/an/a 9.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192289
PNG
(US9187450, 38)
Show SMILES CN1CCC(CC1)Oc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C40H49F6N5O2/c1-38(2)20-30-33(31(52)21-38)32(24-8-14-39(42,43)15-9-24)34(35(41)25-4-6-27(7-5-25)40(44,45)46)36(49-30)26-10-18-51(19-11-26)37-47-22-29(23-48-37)53-28-12-16-50(3)17-13-28/h4-7,22-24,26,28,31,35,52H,8-21H2,1-3H3/t31-,35-/m0/s1
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n/an/a 10n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192292
PNG
(US9187450, 40 | US9321747, 16)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(OC[C@H](O)CO)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C37H44F6N4O4/c1-35(2)15-27-30(28(50)16-35)29(21-7-11-36(39,40)12-8-21)31(32(38)22-3-5-24(6-4-22)37(41,42)43)33(46-27)23-9-13-47(14-10-23)34-44-17-26(18-45-34)51-20-25(49)19-48/h3-6,17-18,21,23,25,28,32,48-50H,7-16,19-20H2,1-2H3/t25-,28+,32+/m1/s1
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n/an/a 11n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192298
PNG
(US9187450, 45 | US9321747, 19)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(OCCCS(C)(=O)=O)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C38H46F6N4O4S/c1-36(2)19-28-31(29(49)20-36)30(23-9-13-37(40,41)14-10-23)32(33(39)24-5-7-26(8-6-24)38(42,43)44)34(47-28)25-11-15-48(16-12-25)35-45-21-27(22-46-35)52-17-4-18-53(3,50)51/h5-8,21-23,25,29,33,49H,4,9-20H2,1-3H3/t29-,33-/m0/s1
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n/an/a 13n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192304
PNG
(US9187450, 50 | US9321747, 5)
Show SMILES CC(CO)(CO)COc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C39H48F6N4O4/c1-36(2)16-28-31(29(52)17-36)30(23-8-12-38(41,42)13-9-23)32(33(40)24-4-6-26(7-5-24)39(43,44)45)34(48-28)25-10-14-49(15-11-25)35-46-18-27(19-47-35)53-22-37(3,20-50)21-51/h4-7,18-19,23,25,29,33,50-52H,8-17,20-22H2,1-3H3/t29-,33-/m0/s1
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n/an/a 13n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576356
PNG
(CHEMBL4854493)
Show SMILES Fc1ccc(-c2ccc(NS(=O)(=O)CC3CCOCC3)nn2)c(c1)N1CCCCC1
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n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576355
PNG
(CHEMBL4872767)
Show SMILES Fc1ccc(-c2ccc(NS(=O)(=O)CC3CCCO3)nn2)c(c1)N1CCCCC1
PDB

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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010336
PNG
(CHEMBL3263579)
Show SMILES O=C(N1CCCCC1)c1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measu...

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Mus musculus (mouse))		BDBM50010335
PNG
(CHEMBL3263577)
Show SMILES OCc1cccc(c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c32-19-20-7-6-10-24(17-20)21-12-14-22(15-13-21)25-18-31(29-28-25)27(33)30-16-5-4-11-26(30)23-8-2-1-3-9-23/h1-3,6-10,12-15,17-18,26,32H,4-5,11,16,19H2
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n/an/a 15n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measu...

Cell Chem Biol 56: 8270-9 (2013)


Article DOI: 10.1021/jm400899c
BindingDB Entry DOI: 10.7270/Q2WM1FXR
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192293
PNG
(US9187450, 41)
Show SMILES CN1CCC(C1)Oc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C39H47F6N5O2/c1-37(2)18-29-32(30(51)19-37)31(23-8-13-38(41,42)14-9-23)33(34(40)24-4-6-26(7-5-24)39(43,44)45)35(48-29)25-10-16-50(17-11-25)36-46-20-28(21-47-36)52-27-12-15-49(3)22-27/h4-7,20-21,23,25,27,30,34,51H,8-19,22H2,1-3H3/t27?,30-,34-/m0/s1
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n/an/a 16n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192299
PNG
(US9187450, 46)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(OCCCO)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C37H44F6N4O3/c1-35(2)18-27-30(28(49)19-35)29(22-8-12-36(39,40)13-9-22)31(32(38)23-4-6-25(7-5-23)37(41,42)43)33(46-27)24-10-14-47(15-11-24)34-44-20-26(21-45-34)50-17-3-16-48/h4-7,20-22,24,28,32,48-49H,3,8-19H2,1-2H3/t28-,32-/m0/s1
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n/an/a 16n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576357
PNG
(CHEMBL4850268)
Show SMILES Fc1ccc(-c2ccc(NS(=O)(=O)CC3CCCOC3)nn2)c(c1)N1CCCCC1
PDB

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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192274
PNG
(US9187450, 25)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(CCCCC(O)=O)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C39H46F6N4O3/c1-37(2)19-28-32(29(50)20-37)31(24-11-15-38(41,42)16-12-24)33(34(40)25-7-9-27(10-8-25)39(43,44)45)35(48-28)26-13-17-49(18-14-26)36-46-21-23(22-47-36)5-3-4-6-30(51)52/h7-10,21-22,24,26,29,34,50H,3-6,11-20H2,1-2H3,(H,51,52)/t29-,34-/m0/s1
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n/an/a 19n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192254
PNG
(US9187450, 8)
Show SMILES CN1CCN(CC1)c1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C39H48F6N6O/c1-37(2)20-29-32(30(52)21-37)31(24-8-12-38(41,42)13-9-24)33(34(40)25-4-6-27(7-5-25)39(43,44)45)35(48-29)26-10-14-51(15-11-26)36-46-22-28(23-47-36)50-18-16-49(3)17-19-50/h4-7,22-24,26,30,34,52H,8-21H2,1-3H3/t30-,34-/m0/s1
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n/an/a 19n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192281
PNG
(US9187450, 32)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(cn1)C(=O)N1CCOCC1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C39H45F6N5O3/c1-37(2)19-28-31(29(51)20-37)30(23-7-11-38(41,42)12-8-23)32(33(40)24-3-5-27(6-4-24)39(43,44)45)34(48-28)25-9-13-50(14-10-25)36-46-21-26(22-47-36)35(52)49-15-17-53-18-16-49/h3-6,21-23,25,29,33,51H,7-20H2,1-2H3/t29-,33-/m0/s1
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n/an/a 19n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576344
PNG
(CHEMBL4851794)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)-c1cccc(F)c1N1CCCCC1
PDB

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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192296
PNG
(US9187450, 44)
Show SMILES CC(C)(O)COc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C38H46F6N4O3/c1-35(2)17-27-30(28(49)18-35)29(22-9-13-37(40,41)14-10-22)31(32(39)23-5-7-25(8-6-23)38(42,43)44)33(47-27)24-11-15-48(16-12-24)34-45-19-26(20-46-34)51-21-36(3,4)50/h5-8,19-20,22,24,28,32,49-50H,9-18,21H2,1-4H3/t28-,32-/m0/s1
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n/an/a 21n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192294
PNG
(US9187450, 42)
Show SMILES C[C@@H](O)COc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C37H44F6N4O3/c1-21(48)20-50-26-18-44-34(45-19-26)47-14-10-24(11-15-47)33-31(32(38)23-4-6-25(7-5-23)37(41,42)43)29(22-8-12-36(39,40)13-9-22)30-27(46-33)16-35(2,3)17-28(30)49/h4-7,18-19,21-22,24,28,32,48-49H,8-17,20H2,1-3H3/t21-,28+,32+/m1/s1
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n/an/a 22n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192287
PNG
(US9187450, 37)
Show SMILES C[C@H](O)COc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C37H44F6N4O3/c1-21(48)20-50-26-18-44-34(45-19-26)47-14-10-24(11-15-47)33-31(32(38)23-4-6-25(7-5-23)37(41,42)43)29(22-8-12-36(39,40)13-9-22)30-27(46-33)16-35(2,3)17-28(30)49/h4-7,18-19,21-22,24,28,32,48-49H,8-17,20H2,1-3H3/t21-,28-,32-/m0/s1
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n/an/a 25n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576350
PNG
(CHEMBL4877327)
Show SMILES CC(C)CS(=O)(=O)Nc1ccc(nn1)-c1ccc(F)cc1N1CCCCC1
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192312
PNG
(US9187450, 56)
Show SMILES CN(CCO)c1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C37H45F6N5O2/c1-35(2)18-27-30(28(50)19-35)29(22-8-12-36(39,40)13-9-22)31(32(38)23-4-6-25(7-5-23)37(41,42)43)33(46-27)24-10-14-48(15-11-24)34-44-20-26(21-45-34)47(3)16-17-49/h4-7,20-22,24,28,32,49-50H,8-19H2,1-3H3/t28-,32-/m0/s1
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n/an/a 28n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576351
PNG
(CHEMBL4866526)
Show SMILES Fc1ccc(-c2ccc(NS(=O)(=O)CC3CCCC3)nn2)c(c1)N1CCCCC1
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n/an/a 29n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192280
PNG
(US9187450, 31)
Show SMILES CN(C)C(=O)c1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C37H43F6N5O2/c1-35(2)17-26-29(27(49)18-35)28(21-9-13-36(39,40)14-10-21)30(31(38)22-5-7-25(8-6-22)37(41,42)43)32(46-26)23-11-15-48(16-12-23)34-44-19-24(20-45-34)33(50)47(3)4/h5-8,19-21,23,27,31,49H,9-18H2,1-4H3/t27-,31-/m0/s1
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n/an/a 29n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192301
PNG
(US9187450, 47)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(OCCC(F)(F)F)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C37H41F9N4O2/c1-34(2)17-26-29(27(51)18-34)28(21-7-11-35(39,40)12-8-21)30(31(38)22-3-5-24(6-4-22)37(44,45)46)32(49-26)23-9-14-50(15-10-23)33-47-19-25(20-48-33)52-16-13-36(41,42)43/h3-6,19-21,23,27,31,51H,7-18H2,1-2H3/t27-,31-/m0/s1
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n/an/a 31n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192308
PNG
(US9187450, 54)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(cn1)S(C)(=O)=O)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C35H40F6N4O3S/c1-33(2)16-25-28(26(46)17-33)27(20-8-12-34(37,38)13-9-20)29(30(36)21-4-6-23(7-5-21)35(39,40)41)31(44-25)22-10-14-45(15-11-22)32-42-18-24(19-43-32)49(3,47)48/h4-7,18-20,22,26,30,46H,8-17H2,1-3H3/t26-,30-/m0/s1
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n/an/a 32n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192290
PNG
(US9187450, 39 | US9321747, 14)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(OC[C@@H](O)CO)cn1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C37H44F6N4O4/c1-35(2)15-27-30(28(50)16-35)29(21-7-11-36(39,40)12-8-21)31(32(38)22-3-5-24(6-4-22)37(41,42)43)33(46-27)23-9-13-47(14-10-23)34-44-17-26(18-45-34)51-20-25(49)19-48/h3-6,17-18,21,23,25,28,32,48-50H,7-16,19-20H2,1-2H3/t25-,28-,32-/m0/s1
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n/an/a 32n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192279
PNG
(US9187450, 30)
Show SMILES CNC(=O)c1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C36H41F6N5O2/c1-34(2)16-25-28(26(48)17-34)27(20-8-12-35(38,39)13-9-20)29(30(37)21-4-6-24(7-5-21)36(40,41)42)31(46-25)22-10-14-47(15-11-22)33-44-18-23(19-45-33)32(49)43-3/h4-7,18-20,22,26,30,48H,8-17H2,1-3H3,(H,43,49)/t26-,30-/m0/s1
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n/an/a 32n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192315
PNG
(US9187450, 57)
Show SMILES CC1(C)C[C@H](O)c2c(C1)nc(C1CCN(CC1)c1ncc(cn1)N1CC[C@H](O)C1)c([C@@H](F)c1ccc(cc1)C(F)(F)F)c2C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C38H45F6N5O2/c1-36(2)17-28-31(29(51)18-36)30(22-7-12-37(40,41)13-8-22)32(33(39)23-3-5-25(6-4-23)38(42,43)44)34(47-28)24-9-14-48(15-10-24)35-45-19-26(20-46-35)49-16-11-27(50)21-49/h3-6,19-20,22,24,27,29,33,50-51H,7-18,21H2,1-2H3/t27-,29-,33-/m0/s1
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n/an/a 33n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576358
PNG
(CHEMBL4869777)
Show SMILES Fc1ccc(-c2ccc(NS(=O)(=O)CC3CCCCO3)nn2)c(c1)N1CCCCC1
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192307
PNG
(US9187450, 53)
Show SMILES CSc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C35H40F6N4OS/c1-33(2)16-25-28(26(46)17-33)27(20-8-12-34(37,38)13-9-20)29(30(36)21-4-6-23(7-5-21)35(39,40)41)31(44-25)22-10-14-45(15-11-22)32-42-18-24(47-3)19-43-32/h4-7,18-20,22,26,30,46H,8-17H2,1-3H3/t26-,30-/m0/s1
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n/an/a 34n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50072084
PNG
(CHEMBL3407930)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1ncc(s1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-14-7-6-13(9-15(14)26-2)28(23,24)19-17-18-10-16(27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM192285
PNG
(US9187450, 36)
Show SMILES CN(CCO)Cc1cnc(nc1)N1CCC(CC1)c1nc2CC(C)(C)C[C@H](O)c2c(C2CCC(F)(F)CC2)c1[C@@H](F)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C38H47F6N5O2/c1-36(2)18-28-31(29(51)19-36)30(24-8-12-37(40,41)13-9-24)32(33(39)25-4-6-27(7-5-25)38(42,43)44)34(47-28)26-10-14-49(15-11-26)35-45-20-23(21-46-35)22-48(3)16-17-50/h4-7,20-21,24,26,29,33,50-51H,8-19,22H2,1-3H3/t29-,33-/m0/s1
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n/an/a 35n/an/an/an/an/a37



Daiichi Sankyo Company, Limited

US Patent


Assay Description
A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 ug) and 5,5'...

US Patent US9187450 (2015)


BindingDB Entry DOI: 10.7270/Q29022KM
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))		BDBM50576349
PNG
(CHEMBL4873105)
Show SMILES CCCS(=O)(=O)Nc1ccc(nn1)-c1ccc(F)cc1N1CCCCC1
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n/an/a 37n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 min...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128115
BindingDB Entry DOI: 10.7270/Q2XW4PN8
More data for this
Ligand-Target Pair
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