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Compile Data Set for Download or QSAR

Found 548 hits with Last Name = 'okamoto' and Initial = 'r'   
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
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50245999
PNG
(CHEMBL4084502)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(Cl)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12ClFN2O2/c1-10-16(12-2-4-14(19)5-3-12)23-17(22)21(10)15-7-11(9-20)6-13(18)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50245999
PNG
(CHEMBL4084502)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(Cl)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12ClFN2O2/c1-10-16(12-2-4-14(19)5-3-12)23-17(22)21(10)15-7-11(9-20)6-13(18)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50245998
PNG
(CHEMBL4064555)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50245998
PNG
(CHEMBL4064555)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545129
PNG
(CHEMBL4645607)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F
Show InChI InChI=1S/C33H39F3N4O6/c1-32(11-12-32)46-31(43)40-14-9-21(10-15-40)7-6-16-45-27-25-8-5-13-37-28(25)39(3)30(42)26(27)29(41)38(2)20-22-17-23(33(34,35)36)19-24(18-22)44-4/h5,8,13,17-19,21H,6-7,9-12,14-16,20H2,1-4H3
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545128
PNG
(CHEMBL4641888)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O
Show InChI InChI=1S/C33H36F6N4O5/c1-31(10-11-31)48-30(46)43-13-8-20(9-14-43)6-5-15-47-26-24-7-4-12-40-27(24)42(3)29(45)25(26)28(44)41(2)19-21-16-22(32(34,35)36)18-23(17-21)33(37,38)39/h4,7,12,16-18,20H,5-6,8-11,13-15,19H2,1-3H3
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246049
PNG
(CHEMBL4102458)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(F)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12F2N2O2/c1-10-16(12-2-4-13(18)5-3-12)23-17(22)21(10)15-7-11(9-20)6-14(19)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246049
PNG
(CHEMBL4102458)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(F)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12F2N2O2/c1-10-16(12-2-4-13(18)5-3-12)23-17(22)21(10)15-7-11(9-20)6-14(19)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246023
PNG
(CHEMBL4060775)
Show SMILES COc1cccc(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H14FNO3/c1-20-14-4-2-3-13(9-14)18-10-15(21-16(18)19)11-5-7-12(17)8-6-11/h2-9,15H,10H2,1H3
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50282224
PNG
(CHEMBL4172856)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3
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n/an/a 6.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase obtained from human

Eur J Med Chem 136: 283-293 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545122
PNG
(CHEMBL4646354)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C34H39F6N3O5/c1-32(2,3)48-31(46)43-14-12-21(13-15-43)9-8-16-47-28-25-10-6-7-11-26(25)42(5)30(45)27(28)29(44)41(4)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h6-7,10-11,17-19,21H,8-9,12-16,20H2,1-5H3
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n/an/a 7.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246023
PNG
(CHEMBL4060775)
Show SMILES COc1cccc(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H14FNO3/c1-20-14-4-2-3-13(9-14)18-10-15(21-16(18)19)11-5-7-12(17)8-6-11/h2-9,15H,10H2,1H3
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n/an/a 8.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246076
PNG
(CHEMBL4063561)
Show SMILES Oc1cc(CN2CC(OC2=O)c2ccccc2)c(Cl)cc1Cl
Show InChI InChI=1S/C16H13Cl2NO3/c17-12-7-13(18)14(20)6-11(12)8-19-9-15(22-16(19)21)10-4-2-1-3-5-10/h1-7,15,20H,8-9H2
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246045
PNG
(CHEMBL4090490)
Show SMILES COc1ccc(OC)c(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FNO4/c1-21-13-7-8-15(22-2)14(9-13)19-10-16(23-17(19)20)11-3-5-12(18)6-4-11/h3-9,16H,10H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545127
PNG
(CHEMBL4644293)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1
Show InChI InChI=1S/C33H42N4O7/c1-33(12-13-33)44-32(40)37-15-10-22(11-16-37)8-7-17-43-28-26-9-6-14-34-29(26)36(3)31(39)27(28)30(38)35(2)21-23-18-24(41-4)20-25(19-23)42-5/h6,9,14,18-20,22H,7-8,10-13,15-17,21H2,1-5H3
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50282208
PNG
(CHEMBL4177314)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCc2ccnc(c2)-c2ccccc2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C33H25F6N3O3/c1-41(18-21-14-23(32(34,35)36)17-24(15-21)33(37,38)39)30(43)28-29(25-10-6-7-11-27(25)42(2)31(28)44)45-19-20-12-13-40-26(16-20)22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase obtained from porcine

Eur J Med Chem 136: 283-293 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM651205
PNG
(US20240043470, Compound 4-13)
Show SMILES Fc1ccccc1CNC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCCC2C2CC2)C(=O)N1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246045
PNG
(CHEMBL4090490)
Show SMILES COc1ccc(OC)c(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FNO4/c1-21-13-7-8-15(22-2)14(9-13)19-10-16(23-17(19)20)11-3-5-12(18)6-4-11/h3-9,16H,10H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545123
PNG
(CHEMBL4638337)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1
Show InChI InChI=1S/C34H45N3O7/c1-34(2,3)44-33(40)37-16-14-23(15-17-37)11-10-18-43-30-27-12-8-9-13-28(27)36(5)32(39)29(30)31(38)35(4)22-24-19-25(41-6)21-26(20-24)42-7/h8-9,12-13,19-21,23H,10-11,14-18,22H2,1-7H3
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n/an/a 19n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246007
PNG
(CHEMBL4104260)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(Cl)c1
Show InChI InChI=1S/C15H11ClFNO2/c16-11-2-1-3-13(8-11)18-9-14(20-15(18)19)10-4-6-12(17)7-5-10/h1-8,14H,9H2
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50530609
PNG
(CHEMBL4461010)
Show SMILES C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)cc1F |r|
Show InChI InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Weill Cornell Medicine

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay

J Med Chem 62: 9246-9253 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01187
BindingDB Entry DOI: 10.7270/Q25M695M
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50530609
PNG
(CHEMBL4461010)
Show SMILES C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)cc1F |r|
Show InChI InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Weill Cornell Medicine

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay

J Med Chem 62: 9246-9253 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01187
BindingDB Entry DOI: 10.7270/Q25M695M
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50545122
PNG
(CHEMBL4646354)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C34H39F6N3O5/c1-32(2,3)48-31(46)43-14-12-21(13-15-43)9-8-16-47-28-25-10-6-7-11-26(25)42(5)30(45)27(28)29(44)41(4)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h6-7,10-11,17-19,21H,8-9,12-16,20H2,1-5H3
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545126
PNG
(CHEMBL4646540)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1
Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-15-12-22(13-16-37)10-9-17-43-28-26-11-8-14-34-29(26)36(5)31(39)27(28)30(38)35(4)21-23-18-24(41-6)20-25(19-23)42-7/h8,11,14,18-20,22H,9-10,12-13,15-17,21H2,1-7H3
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50245997
PNG
(CHEMBL4072166)
Show SMILES Cn1c2ccccc2n(Cc2cc(O)c(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C15H12Cl2N2O2/c1-18-12-4-2-3-5-13(12)19(15(18)21)8-9-6-14(20)11(17)7-10(9)16/h2-7,20H,8H2,1H3
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n/an/a 39n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50545129
PNG
(CHEMBL4645607)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F
Show InChI InChI=1S/C33H39F3N4O6/c1-32(11-12-32)46-31(43)40-14-9-21(10-15-40)7-6-16-45-27-25-8-5-13-37-28(25)39(3)30(42)26(27)29(41)38(2)20-22-17-23(33(34,35)36)19-24(18-22)44-4/h5,8,13,17-19,21H,6-7,9-12,14-16,20H2,1-4H3
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n/an/a 45n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50545128
PNG
(CHEMBL4641888)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O
Show InChI InChI=1S/C33H36F6N4O5/c1-31(10-11-31)48-30(46)43-13-8-20(9-14-43)6-5-15-47-26-24-7-4-12-40-27(24)42(3)29(45)25(26)28(44)41(2)19-21-16-22(32(34,35)36)18-23(17-21)33(37,38)39/h4,7,12,16-18,20H,5-6,8-11,13-15,19H2,1-3H3
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246047
PNG
(CHEMBL4097127)
Show SMILES CCn1cc(C(=O)N(C)C(C)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C20H21FN2O/c1-4-23-13-18(17-7-5-6-8-19(17)23)20(24)22(3)14(2)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3
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n/an/a 47n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246065
PNG
(CHEMBL4066595)
Show SMILES Fc1ccc(cc1)[C@H]1CN(C(=O)O1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2/t15-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246022
PNG
(CHEMBL4080025)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(F)c1
Show InChI InChI=1S/C15H11F2NO2/c16-11-6-4-10(5-7-11)14-9-18(15(19)20-14)13-3-1-2-12(17)8-13/h1-8,14H,9H2
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n/an/a 51n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545124
PNG
(CHEMBL4639746)
Show SMILES CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1
Show InChI InChI=1S/C36H49N3O7/c1-8-43-27-21-26(22-28(23-27)44-9-2)24-37(6)33(40)31-32(29-14-10-11-15-30(29)38(7)34(31)41)45-20-12-13-25-16-18-39(19-17-25)35(42)46-36(3,4)5/h10-11,14-15,21-23,25H,8-9,12-13,16-20,24H2,1-7H3
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246007
PNG
(CHEMBL4104260)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(Cl)c1
Show InChI InChI=1S/C15H11ClFNO2/c16-11-2-1-3-13(8-11)18-9-14(20-15(18)19)10-4-6-12(17)7-5-10/h1-8,14H,9H2
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n/an/a 55n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246065
PNG
(CHEMBL4066595)
Show SMILES Fc1ccc(cc1)[C@H]1CN(C(=O)O1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2/t15-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM651191
PNG
(US20240043470, Compound 3-46-A | US20240043470, Co...)
Show SMILES Fc1ccccc1CNC(=O)[C@@H]1CCCCOc2cccc(CCC(=O)N[C@@H](CC(=O)N3CCCC3C3CC3)C(=O)N1)c2 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50587109
PNG
(CHEMBL5079787)
Show SMILES Fc1ccccc1CNC(=O)[C@@H]1CCCCOc2cccc(CCC(=O)N[C@@H](CC(=O)N3CCC[C@@H]3C3CC3)C(=O)N1)c2 |r|
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TBA

Assay Description
Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00296
BindingDB Entry DOI: 10.7270/Q2MG7TFF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM651191
PNG
(US20240043470, Compound 3-46-A | US20240043470, Co...)
Show SMILES Fc1ccccc1CNC(=O)[C@@H]1CCCCOc2cccc(CCC(=O)N[C@@H](CC(=O)N3CCCC3C3CC3)C(=O)N1)c2 |r|
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n/an/a 72.3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50587109
PNG
(CHEMBL5079787)
Show SMILES Fc1ccccc1CNC(=O)[C@@H]1CCCCOc2cccc(CCC(=O)N[C@@H](CC(=O)N3CCC[C@@H]3C3CC3)C(=O)N1)c2 |r|
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n/an/a 73n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00296
BindingDB Entry DOI: 10.7270/Q2MG7TFF
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246006
PNG
(CHEMBL4087912)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(c1)C#N
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2
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n/an/a 78n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246046
PNG
(CHEMBL4069465)
Show SMILES Fc1ccc(cc1)C1CN(Cc2ccc(Cl)cc2Cl)C(=O)O1
Show InChI InChI=1S/C16H12Cl2FNO2/c17-12-4-1-11(14(18)7-12)8-20-9-15(22-16(20)21)10-2-5-13(19)6-3-10/h1-7,15H,8-9H2
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n/an/a 79n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50545123
PNG
(CHEMBL4638337)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1
Show InChI InChI=1S/C34H45N3O7/c1-34(2,3)44-33(40)37-16-14-23(15-17-37)11-10-18-43-30-27-12-8-9-13-28(27)36(5)32(39)29(30)31(38)35(4)22-24-19-25(41-6)21-26(20-24)42-7/h8-9,12-13,19-21,23H,10-11,14-18,22H2,1-7H3
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n/an/a 91n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM651209
PNG
(US20240043470, Compound 4-17)
Show SMILES Fc1ccccc1CNC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCCC2C2COC2)C(=O)N1 |r|
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n/an/a 110n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50545120
PNG
(CHEMBL4634697)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C30H26F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h3-7,9-10,12-13,15-17H,8,11,14,18H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50545119
PNG
(CHEMBL4634669)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C25H21F9N2O3/c1-35(13-14-10-15(24(29,30)31)12-16(11-14)25(32,33)34)21(37)19-20(39-9-5-8-23(26,27)28)17-6-3-4-7-18(17)36(2)22(19)38/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50545126
PNG
(CHEMBL4646540)
Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1
Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-15-12-22(13-16-37)10-9-17-43-28-26-11-8-14-34-29(26)36(5)31(39)27(28)30(38)35(4)21-23-18-24(41-6)20-25(19-23)42-7/h8,11,14,18-20,22H,9-10,12-13,15-17,21H2,1-7H3
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n/an/a 130n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115376
BindingDB Entry DOI: 10.7270/Q2J106QT
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM651113
PNG
(US20240043470, Compound 1-66)
Show SMILES FC(F)(F)CNC(=O)[C@@H]1Cc2cccc(Oc3cccc(C[C@H](N4CCCC4=O)C(=O)N[C@@H](CCN4CCC(F)(F)CC4)C(=O)N1)c3)c2 |r|
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n/an/a 140n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246046
PNG
(CHEMBL4069465)
Show SMILES Fc1ccc(cc1)C1CN(Cc2ccc(Cl)cc2Cl)C(=O)O1
Show InChI InChI=1S/C16H12Cl2FNO2/c17-12-4-1-11(14(18)7-12)8-20-9-15(22-16(20)21)10-2-5-13(19)6-3-10/h1-7,15H,8-9H2
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n/an/a 150n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
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