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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'fujishima' and Initial = 'a'   
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
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 0.240n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 0.240n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).

J Med Chem 41: 4232-9 (1998)


Article DOI: 10.1021/jm980042m
BindingDB Entry DOI: 10.7270/Q280538T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081415
PNG
((S)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-...)
Show SMILES C[C@H]1CN(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c2c(-c3ccc(C)cc3)c3cccnc3c(=O)n2C1
Show InChI InChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 0.340n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081413
PNG
((R)-7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-8...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCCCn2c(=O)c2ncccc12
Show InChI InChI=1S/C29H23F6N3O2/c1-17-6-8-19(9-7-17)23-22-5-4-10-36-24(22)26(39)38-12-3-2-11-37(27(40)25(23)38)16-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h4-10,13-15H,2-3,11-12,16H2,1H3
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n/an/a 0.380n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50067516
PNG
(7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYR...)
Show SMILES C[C@H](N(C)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).

J Med Chem 41: 4232-9 (1998)


Article DOI: 10.1021/jm980042m
BindingDB Entry DOI: 10.7270/Q280538T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50067516
PNG
(7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYR...)
Show SMILES C[C@H](N(C)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).

J Med Chem 41: 4232-9 (1998)


Article DOI: 10.1021/jm980042m
BindingDB Entry DOI: 10.7270/Q280538T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081414
PNG
(7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-7,8,9...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCCn2c(=O)c2ncccc12
Show InChI InChI=1S/C28H21F6N3O2/c1-16-5-7-18(8-6-16)22-21-4-2-9-35-23(21)25(38)37-11-3-10-36(26(39)24(22)37)15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h2,4-9,12-14H,3,10-11,15H2,1H3
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n/an/a 0.850n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).

J Med Chem 41: 4232-9 (1998)


Article DOI: 10.1021/jm980042m
BindingDB Entry DOI: 10.7270/Q280538T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081412
PNG
(7-(3,5-Bis-trifluoromethyl-benzyl)-5-p-tolyl-7,8,9...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCCCCn2c(=O)c2ncccc12
Show InChI InChI=1S/C30H25F6N3O2/c1-18-7-9-20(10-8-18)24-23-6-5-11-37-25(23)27(40)39-13-4-2-3-12-38(28(41)26(24)39)17-19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h5-11,14-16H,2-4,12-13,17H2,1H3
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081417
PNG
(6-(3,5-Bis-trifluoromethyl-benzyl)-10-p-tolyl-7,8-...)
Show SMILES Cc1ccc(cc1)-c1c2C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CCn2c(=O)c2ncccc12
Show InChI InChI=1S/C27H19F6N3O2/c1-15-4-6-17(7-5-15)21-20-3-2-8-34-22(20)24(37)36-10-9-35(25(38)23(21)36)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-8,11-13H,9-10,14H2,1H3
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n/an/a 2.30n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50030589
PNG
(N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C
Show InChI InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587492
PNG
(CHEMBL5079107)
Show SMILES CC(C)C(NC(=O)CCc1ccccc1)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587502
PNG
(CHEMBL5079949)
Show SMILES Cc1nc(N2C[C@](Cc3ccccc3)(C[C@H]2CO)C(N)=O)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 4.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587504
PNG
(CHEMBL5087040)
Show SMILES Cc1nc(N2C[C@H](C[C@H]2CO)c2ccc([nH]2)C(O)=O)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 5.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587505
PNG
(CHEMBL5072731)
Show SMILES Cc1nc(N2C[C@H](C[C@H]2CO)c2ccc([nH]2)C(N)=O)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587493
PNG
(CHEMBL5087238)
Show SMILES CC(C)C(CC(=O)NCc1ccccc1)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587503
PNG
(CHEMBL5089800)
Show SMILES CC[C@@H]1C[C@@H](CN1c1nc(C)nc2[nH]c3c(cccc3c12)C1CC1)c1ccc([nH]1)C(O)=O |r|
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n/an/a 9.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081419
PNG
((R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-...)
Show SMILES C[C@@H]1CN(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c2c(-c3ccc(C)cc3)c3cccnc3c(=O)n2C1
Show InChI InChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587504
PNG
(CHEMBL5087040)
Show SMILES Cc1nc(N2C[C@H](C[C@H]2CO)c2ccc([nH]2)C(O)=O)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587501
PNG
(CHEMBL5092915)
Show SMILES Cc1nc(N2C[C@](CO)(Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587494
PNG
(CHEMBL5090085)
Show SMILES CC(C)[C@H](CC(=O)N[C@H](C)c1ccccc1)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587505
PNG
(CHEMBL5072731)
Show SMILES Cc1nc(N2C[C@H](C[C@H]2CO)c2ccc([nH]2)C(N)=O)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081420
PNG
((7R,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methy...)
Show SMILES C[C@@H]1CCn2c(c(-c3ccc(C)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1
Show InChI InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587492
PNG
(CHEMBL5079107)
Show SMILES CC(C)C(NC(=O)CCc1ccccc1)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
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n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587493
PNG
(CHEMBL5087238)
Show SMILES CC(C)C(CC(=O)NCc1ccccc1)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
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Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))		BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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TBA

Assay Description
Inhibition of human recombinant PDHK1 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50236518
PNG
(CHEMBL3732469)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C25H20ClN3O3/c1-16-14-27-25(26)28-23(16)18-7-9-19(10-8-18)29(15-17-5-3-2-4-6-17)24(32)21-12-11-20(30)13-22(21)31/h2-14,30-31H,15H2,1H3
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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587503
PNG
(CHEMBL5089800)
Show SMILES CC[C@@H]1C[C@@H](CN1c1nc(C)nc2[nH]c3c(cccc3c12)C1CC1)c1ccc([nH]1)C(O)=O |r|
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n/an/a 41n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587490
PNG
(CHEMBL5080906)
Show SMILES CC(C)Cc1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
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n/an/a 56n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587494
PNG
(CHEMBL5090085)
Show SMILES CC(C)[C@H](CC(=O)N[C@H](C)c1ccccc1)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 62n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))		BDBM50236518
PNG
(CHEMBL3732469)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C25H20ClN3O3/c1-16-14-27-25(26)28-23(16)18-7-9-19(10-8-18)29(15-17-5-3-2-4-6-17)24(32)21-12-11-20(30)13-22(21)31/h2-14,30-31H,15H2,1H3
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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK1 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587500
PNG
(CHEMBL5094437)
Show SMILES Cc1nc(N2C[C@H](Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587491
PNG
(CHEMBL5092147)
Show SMILES CC(C)C(C)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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n/an/a 87n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587489
PNG
(CHEMBL5085080)
Show SMILES CCCc1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50369396
PNG
(CHEMBL1169534)
Show SMILES C[C@@H](N(C)C(=O)c1c(-c2ccc(C)cc2)c2cccnc2c(=O)n1C)c1ccccc1 |r|
Show InChI InChI=1S/C26H25N3O2/c1-17-12-14-20(15-13-17)22-21-11-8-16-27-23(21)25(30)29(4)24(22)26(31)28(3)18(2)19-9-6-5-7-10-19/h5-16,18H,1-4H3/t18-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).

J Med Chem 41: 4232-9 (1998)


Article DOI: 10.1021/jm980042m
BindingDB Entry DOI: 10.7270/Q280538T
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587488
PNG
(CHEMBL5071248)
Show SMILES CC(C)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587487
PNG
(CHEMBL5078217)
Show SMILES CCc1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587482
PNG
(CHEMBL5073515)
Show SMILES COC(=O)c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587502
PNG
(CHEMBL5079949)
Show SMILES Cc1nc(N2C[C@](Cc3ccccc3)(C[C@H]2CO)C(N)=O)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 260n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587501
PNG
(CHEMBL5092915)
Show SMILES Cc1nc(N2C[C@](CO)(Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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n/an/a 292n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587489
PNG
(CHEMBL5085080)
Show SMILES CCCc1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50081411
PNG
((7R,9S)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methy...)
Show SMILES C[C@H]1CCn2c(c(-c3ccc(C)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1
Show InChI InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m0/s1
PDB
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n/an/a 340n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]-BH-SP binding in human IM-9 cells (lymphoblast cells)

J Med Chem 42: 3982-93 (1999)


BindingDB Entry DOI: 10.7270/Q2SF2VC8
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50236518
PNG
(CHEMBL3732469)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C25H20ClN3O3/c1-16-14-27-25(26)28-23(16)18-7-9-19(10-8-18)29(15-17-5-3-2-4-6-17)24(32)21-12-11-20(30)13-22(21)31/h2-14,30-31H,15H2,1H3
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TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587497
PNG
(CHEMBL5094187)
Show SMILES Cc1nc(N2CCC[C@H]2CO)c2c(n1)[nH]c1c(cccc21)C1CC1 |r|
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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587490
PNG
(CHEMBL5080906)
Show SMILES CC(C)Cc1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
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TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM50587485
PNG
(CHEMBL5083573)
Show SMILES Cc1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

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TBA

Assay Description
Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587491
PNG
(CHEMBL5092147)
Show SMILES CC(C)C(C)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 494n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))		BDBM50587488
PNG
(CHEMBL5071248)
Show SMILES CC(C)c1nnc(o1)-c1cc2c(nc1C)[nH]c1c(cccc21)C1CC1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC sid
UniChem
Article
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n/an/a 592n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
More data for this
Ligand-Target Pair
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