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Compile Data Set for Download or QSAR

Found 899 hits with Last Name = 'shinkai' and Initial = 'h'   
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
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094640
PNG
(CHEMBL140640 | N-(4-Amino-2-propyl-quinolin-6-yl)-...)
Show SMILES CCCc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C26H24ClN3O2/c1-2-5-19-15-24(28)23-14-20(10-13-25(23)29-19)30-26(31)22-7-4-3-6-17(22)16-32-21-11-8-18(27)9-12-21/h3-4,6-15H,2,5,16H2,1H3,(H2,28,29)(H,30,31)
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 1.80n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094650
PNG
(CHEMBL434060 | N-(4-Amino-2-ethyl-quinolin-6-yl)-2...)
Show SMILES CCc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C25H22ClN3O2/c1-2-18-14-23(27)22-13-19(9-12-24(22)28-18)29-25(30)21-6-4-3-5-16(21)15-31-20-10-7-17(26)8-11-20/h3-14H,2,15H2,1H3,(H2,27,28)(H,29,30)
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 1.80n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094648
PNG
(CHEMBL139776 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(cc3)C(F)(F)F)ccc2n1
Show InChI InChI=1S/C25H20F3N3O2/c1-15-12-22(29)21-13-18(8-11-23(21)30-15)31-24(32)20-5-3-2-4-16(20)14-33-19-9-6-17(7-10-19)25(26,27)28/h2-13H,14H2,1H3,(H2,29,30)(H,31,32)
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 1.80n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094651
PNG
(CHEMBL342580 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C24H20ClN3O2/c1-15-12-22(26)21-13-18(8-11-23(21)27-15)28-24(29)20-5-3-2-4-16(20)14-30-19-9-6-17(25)7-10-19/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)
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 2.20n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094638
PNG
(CHEMBL337128 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(cc3)[N+]([O-])=O)ccc2n1
Show InChI InChI=1S/C24H20N4O4/c1-15-12-22(25)21-13-17(6-11-23(21)26-15)27-24(29)20-5-3-2-4-16(20)14-32-19-9-7-18(8-10-19)28(30)31/h2-13H,14H2,1H3,(H2,25,26)(H,27,29)
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 2.30n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094642
PNG
(CHEMBL142454 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Br)cc3)ccc2n1
Show InChI InChI=1S/C24H20BrN3O2/c1-15-12-22(26)21-13-18(8-11-23(21)27-15)28-24(29)20-5-3-2-4-16(20)14-30-19-9-6-17(25)7-10-19/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)
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 2.60n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094646
PNG
(CHEMBL139934 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES CN(C(=O)c1ccccc1COc1ccc(Cl)cc1)c1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C25H22ClN3O2/c1-16-13-23(27)22-14-19(9-12-24(22)28-16)29(2)25(30)21-6-4-3-5-17(21)15-31-20-10-7-18(26)8-11-20/h3-14H,15H2,1-2H3,(H2,27,28)
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 6.5n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094636
PNG
(CHEMBL140103 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C25H23N3O2/c1-16-7-10-20(11-8-16)30-15-18-5-3-4-6-21(18)25(29)28-19-9-12-24-22(14-19)23(26)13-17(2)27-24/h3-14H,15H2,1-2H3,(H2,26,27)(H,28,29)
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 7n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094634
PNG
(CHEMBL140979 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
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 8.20n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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Article
PubMed
 10n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094644
PNG
(CHEMBL140519 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES COc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C25H23N3O3/c1-16-13-23(26)22-14-18(7-12-24(22)27-16)28-25(29)21-6-4-3-5-17(21)15-31-20-10-8-19(30-2)9-11-20/h3-14H,15H2,1-2H3,(H2,26,27)(H,28,29)
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 12n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094639
PNG
(CHEMBL142999 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccccc3Cl)ccc2n1
Show InChI InChI=1S/C24H20ClN3O2/c1-15-12-21(26)19-13-17(10-11-22(19)27-15)28-24(29)18-7-3-2-6-16(18)14-30-23-9-5-4-8-20(23)25/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)
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 13n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094647
PNG
(CHEMBL143605 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3cccc(Cl)c3)ccc2n1
Show InChI InChI=1S/C24H20ClN3O2/c1-15-11-22(26)21-13-18(9-10-23(21)27-15)28-24(29)20-8-3-2-5-16(20)14-30-19-7-4-6-17(25)12-19/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)
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 20n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094649
PNG
(CHEMBL140580 | N-(1-Amino-3-methyl-isoquinolin-7-y...)
Show SMILES Cc1cc2ccc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)cc2c(N)n1
Show InChI InChI=1S/C24H20ClN3O2/c1-15-12-16-6-9-19(13-22(16)23(26)27-15)28-24(29)21-5-3-2-4-17(21)14-30-20-10-7-18(25)8-11-20/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)
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 37n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094637
PNG
(CHEMBL139566 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(O)cc3)ccc2n1
Show InChI InChI=1S/C24H21N3O3/c1-15-12-22(25)21-13-17(6-11-23(21)26-15)27-24(29)20-5-3-2-4-16(20)14-30-19-9-7-18(28)8-10-19/h2-13,28H,14H2,1H3,(H2,25,26)(H,27,29)
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 47n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094635
PNG
(CHEMBL336238 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccccc3)ccc2n1
Show InChI InChI=1S/C24H21N3O2/c1-16-13-22(25)21-14-18(11-12-23(21)26-16)27-24(28)20-10-6-5-7-17(20)15-29-19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H2,25,26)(H,27,28)
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 51n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094643
PNG
(CHEMBL358306 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3CCc3ccccc3)ccc2n1
Show InChI InChI=1S/C25H23N3O/c1-17-15-23(26)22-16-20(13-14-24(22)27-17)28-25(29)21-10-6-5-9-19(21)12-11-18-7-3-2-4-8-18/h2-10,13-16H,11-12H2,1H3,(H2,26,27)(H,28,29)
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 80n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094641
PNG
(CHEMBL422641 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(N)cc3)ccc2n1
Show InChI InChI=1S/C24H22N4O2/c1-15-12-22(26)21-13-18(8-11-23(21)27-15)28-24(29)20-5-3-2-4-16(20)14-30-19-9-6-17(25)7-10-19/h2-13H,14,25H2,1H3,(H2,26,27)(H,28,29)
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 82n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094645
PNG
(CHEMBL143243 | N-(4-Amino-quinolin-6-yl)-2-(4-chlo...)
Show SMILES Nc1ccnc2ccc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)cc12
Show InChI InChI=1S/C23H18ClN3O2/c24-16-5-8-18(9-6-16)29-14-15-3-1-2-4-19(15)23(28)27-17-7-10-22-20(13-17)21(25)11-12-26-22/h1-13H,14H2,(H2,25,26)(H,27,28)
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 86n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094652
PNG
(CHEMBL343424 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1ccc(CCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C26H25N3O/c1-17-7-9-19(10-8-17)11-12-20-5-3-4-6-22(20)26(30)29-21-13-14-25-23(16-21)24(27)15-18(2)28-25/h3-10,13-16H,11-12H2,1-2H3,(H2,27,28)(H,29,30)
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 89n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50094634
PNG
(CHEMBL140979 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
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 103n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine (0.33 nM) binding from human Opioid receptor mu 1 expressed in CHO-K1 cells.

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094653
PNG
(CHEMBL141078 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3CCCc3ccccc3)ccc2n1
Show InChI InChI=1S/C26H25N3O/c1-18-16-24(27)23-17-21(14-15-25(23)28-18)29-26(30)22-13-6-5-11-20(22)12-7-10-19-8-3-2-4-9-19/h2-6,8-9,11,13-17H,7,10,12H2,1H3,(H2,27,28)(H,29,30)
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 121n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50094654
PNG
(Biphenyl-2-carboxylic acid (4-amino-2-methyl-quino...)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccccc3-c3ccccc3)ccc2n1
Show InChI InChI=1S/C23H19N3O/c1-15-13-21(24)20-14-17(11-12-22(20)25-15)26-23(27)19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,25)(H,26,27)
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 369n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50094634
PNG
(CHEMBL140979 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
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 1.06E+3n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]naltrindole (0.55 nM) binding from human Opioid receptor kappa 1

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50094634
PNG
(CHEMBL140979 | N-(4-Amino-2-methyl-quinolin-6-yl)-...)
Show SMILES CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
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 8.65E+3n/an/an/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]naltrindole (0.55 nM) binding from human Opioid receptor delta 1 expressed in CHO-K1 cells.

J Med Chem 43: 4667-77 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3D9H
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50428877
PNG
(CHEMBL2338480)
Show SMILES Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
Show InChI InChI=1S/C18H12Cl4N2O3S/c1-10-4-13(9-23-8-10)27-18-15(21)6-12(7-16(18)22)24-28(25,26)17-3-2-11(19)5-14(17)20/h2-9,24H,1H3
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n/an/a 1n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50183273
PNG
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r|
Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity

J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50183275
PNG
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES CC(C)[C@@H](CO)n1cc(C(O)=O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc12
Show InChI InChI=1S/C22H21ClFNO4/c1-12(2)19(11-26)25-10-16(22(28)29)21(27)15-9-13(6-7-18(15)25)8-14-4-3-5-17(23)20(14)24/h3-7,9-10,12,19,26H,8,11H2,1-2H3,(H,28,29)/t19-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity

J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50183274
PNG
(6-(3-Chloro-2-fluorobenzyl)-1-(2-hydroxyethyl)-7-m...)
Show SMILES COc1cc2n(CCO)cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F
Show InChI InChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
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n/an/a 9n/an/an/an/an/an/a



JT Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity

J Med Chem 52: 4869-82 (2009)


Article DOI: 10.1021/jm900460z
BindingDB Entry DOI: 10.7270/Q2GT5R07
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50183274
PNG
(6-(3-Chloro-2-fluorobenzyl)-1-(2-hydroxyethyl)-7-m...)
Show SMILES COc1cc2n(CCO)cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F
Show InChI InChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
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n/an/a 9.10n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity

J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50428878
PNG
(CHEMBL2338479)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cncc(c2)C#N)c(Cl)c1
Show InChI InChI=1S/C18H9Cl4N3O3S/c19-11-1-2-17(14(20)4-11)29(26,27)25-12-5-15(21)18(16(22)6-12)28-13-3-10(7-23)8-24-9-13/h1-6,8-9,25H
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n/an/a 10n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50428881
PNG
(CHEMBL2331773)
Show SMILES CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1
Show InChI InChI=1S/C19H12Cl4N2O4S/c1-10(26)15-6-13(25-30(27,28)18-3-2-11(20)5-16(18)22)7-17(23)19(15)29-14-4-12(21)8-24-9-14/h2-9,25H,1H3
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n/an/a 12n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50480416
PNG
(CHEMBL549549)
Show SMILES COc1cc2n(CCO)cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1Cl
Show InChI InChI=1S/C20H17Cl2NO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



JT Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity

J Med Chem 52: 4869-82 (2009)


Article DOI: 10.1021/jm900460z
BindingDB Entry DOI: 10.7270/Q2GT5R07
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM138031
PNG
(US8871934, 624)
Show SMILES OCCCCOc1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(c1)-c1cnn(CCO)c1
Show InChI InChI=1S/C23H23F3N2O4/c24-23(25,26)22(31)19-6-2-1-5-17(19)21-18(15-13-27-28(14-15)7-9-30)11-16(12-20(21)22)32-10-4-3-8-29/h1-2,5-6,11-14,29-31H,3-4,7-10H2
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n/an/a 14n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50428885
PNG
(CHEMBL2331781)
Show SMILES CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C19H13Cl3N2O4S/c1-11(25)16-8-14(3-4-18(16)28-15-6-13(21)9-23-10-15)24-29(26,27)19-5-2-12(20)7-17(19)22/h2-10,24H,1H3
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n/an/a 15n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50428884
PNG
(CHEMBL2331786)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C20H16Cl3N3O4S/c1-2-25-20(27)16-9-14(4-5-18(16)30-15-7-13(22)10-24-11-15)26-31(28,29)19-6-3-12(21)8-17(19)23/h3-11,26H,2H2,1H3,(H,25,27)
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n/an/a 15n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM138071
PNG
(US8871934, 664)
Show SMILES [#6]\[#6](-[#6])=[#6]/c1cc2c(-c3ccccc3C2([#8])C(F)(F)F)c(c1)-c1cnn(c1)-[#6](-[#6]-[#8])-[#6]-[#8]
Show InChI InChI=1S/C24H23F3N2O3/c1-14(2)7-15-8-19(16-10-28-29(11-16)17(12-30)13-31)22-18-5-3-4-6-20(18)23(32,21(22)9-15)24(25,26)27/h3-11,17,30-32H,12-13H2,1-2H3
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n/an/a 15n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM138069
PNG
(US8871934, 662 | US8871934, 667)
Show SMILES NC(=O)c1cc(cc2c1-c1ccccc1C2(O)C(F)(F)F)-c1cnn(CC2CCCCC2)c1
Show InChI InChI=1S/C25H24F3N3O2/c26-25(27,28)24(33)20-9-5-4-8-18(20)22-19(23(29)32)10-16(11-21(22)24)17-12-30-31(14-17)13-15-6-2-1-3-7-15/h4-5,8-12,14-15,33H,1-3,6-7,13H2,(H2,29,32)
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n/an/a 15n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137919
PNG
(US8871934, 512 | US8871934, 533)
Show SMILES CNC(=O)Cn1cc(cn1)-c1cc(C)cc2c1-c1ccccc1C2(O)C(F)(F)F
Show InChI InChI=1S/C21H18F3N3O2/c1-12-7-15(13-9-26-27(10-13)11-18(28)25-2)19-14-5-3-4-6-16(14)20(29,17(19)8-12)21(22,23)24/h3-10,29H,11H2,1-2H3,(H,25,28)
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n/an/a 15n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137948
PNG
(US8871934, 541)
Show SMILES NC(=O)Cn1cc(cn1)-c1cc(OCCC23CC4CC(CC(O)(C4)C2)C3)cc2c1-c1ccccc1C2(O)C(F)(F)F |TLB:14:15:20:23.17.18,25:15:23:20.19.18,THB:16:15:20:23.17.18,16:17:20:15.25.24,25:19:23:15.16.24|
Show InChI InChI=1S/C31H32F3N3O4/c32-31(33,34)30(40)24-4-2-1-3-22(24)27-23(20-14-36-37(15-20)16-26(35)38)8-21(9-25(27)30)41-6-5-28-10-18-7-19(11-28)13-29(39,12-18)17-28/h1-4,8-9,14-15,18-19,39-40H,5-7,10-13,16-17H2,(H2,35,38)
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n/an/a 15n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137949
PNG
(US8871934, 542)
Show SMILES OCCn1cc(cn1)-c1cc(OCCC23CC4CC(CC(O)(C4)C2)C3)cc2c1-c1ccccc1C2(O)C(F)(F)F |TLB:24:14:22:19.18.17,13:14:19:22.16.17,THB:24:18:22:14.15.23,15:14:19:22.16.17,15:16:19:14.24.23|
Show InChI InChI=1S/C31H33F3N2O4/c32-31(33,34)30(39)25-4-2-1-3-23(25)27-24(21-16-35-36(17-21)6-7-37)10-22(11-26(27)30)40-8-5-28-12-19-9-20(13-28)15-29(38,14-19)18-28/h1-4,10-11,16-17,19-20,37-39H,5-9,12-15,18H2
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n/an/a 15n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137953
PNG
(US8871934, 546)
Show SMILES Cc1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(c1)-c1cnn(c1)C1(CO)CCCC1
Show InChI InChI=1S/C24H23F3N2O2/c1-15-10-18(16-12-28-29(13-16)22(14-30)8-4-5-9-22)21-17-6-2-3-7-19(17)23(31,20(21)11-15)24(25,26)27/h2-3,6-7,10-13,30-31H,4-5,8-9,14H2,1H3
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n/an/a 15n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM138053
PNG
(US8871934, 646 | US8871934, 659)
Show SMILES CC(C)(C)Cn1cc(cn1)-c1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(c1)C(N)=O
Show InChI InChI=1S/C23H22F3N3O2/c1-21(2,3)12-29-11-14(10-28-29)13-8-16(20(27)30)19-15-6-4-5-7-17(15)22(31,18(19)9-13)23(24,25)26/h4-11,31H,12H2,1-3H3,(H2,27,30)
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n/an/a 16n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137914
PNG
(US8871934, 507 | US8871934, 532)
Show SMILES Cc1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(c1)-c1cnn(CC(N)=O)c1
Show InChI InChI=1S/C20H16F3N3O2/c1-11-6-14(12-8-25-26(9-12)10-17(24)27)18-13-4-2-3-5-15(13)19(28,16(18)7-11)20(21,22)23/h2-9,28H,10H2,1H3,(H2,24,27)
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n/an/a 16n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137922
PNG
(US8871934, 515 | US8871934, 534)
Show SMILES CNC(=O)Cn1cc(cn1)-c1cc(F)cc2c1-c1ccccc1C2(O)C(F)(F)F
Show InChI InChI=1S/C20H15F4N3O2/c1-25-17(28)10-27-9-11(8-26-27)14-6-12(21)7-16-18(14)13-4-2-3-5-15(13)19(16,29)20(22,23)24/h2-9,29H,10H2,1H3,(H,25,28)
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n/an/a 16n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137947
PNG
(US8871934, 540)
Show SMILES Cn1cc(cn1)-c1cc(OCCC23CC4CC(CC(O)(C4)C2)C3)cc2c1-c1ccccc1C2(O)C(F)(F)F |TLB:22:12:20:15.16.17,11:12:15:20.18.17,THB:22:16:20:12.21.13,21:12:15:20.18.17,21:18:15:12.22.13|
Show InChI InChI=1S/C30H31F3N2O3/c1-35-16-20(15-34-35)23-9-21(38-7-6-27-11-18-8-19(12-27)14-28(36,13-18)17-27)10-25-26(23)22-4-2-3-5-24(22)29(25,37)30(31,32)33/h2-5,9-10,15-16,18-19,36-37H,6-8,11-14,17H2,1H3
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n/an/a 16n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137955
PNG
(US8871934, 548)
Show SMILES OCC1(CCCC1)n1cc(cn1)-c1cc(F)cc2c1-c1ccccc1C2(O)C(F)(F)F
Show InChI InChI=1S/C23H20F4N2O2/c24-15-9-17(14-11-28-29(12-14)21(13-30)7-3-4-8-21)20-16-5-1-2-6-18(16)22(31,19(20)10-15)23(25,26)27/h1-2,5-6,9-12,30-31H,3-4,7-8,13H2
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n/an/a 16n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50428854
PNG
(CHEMBL1236924)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
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n/an/a 17n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay

Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM137693
PNG
(US8871934, 286)
Show SMILES Cn1cc(cn1)-c1cc(Cl)cc2c1-c1ccccc1C2(O)C(F)(F)F
Show InChI InChI=1S/C18H12ClF3N2O/c1-24-9-10(8-23-24)13-6-11(19)7-15-16(13)12-4-2-3-5-14(12)17(15,25)18(20,21)22/h2-9,25H,1H3
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n/an/a 17n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))		BDBM138057
PNG
(US8871934, 650 | US8871934, 660)
Show SMILES CC(C)(C)Cn1cc(cn1)-c1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(CO)c1
Show InChI InChI=1S/C23H23F3N2O2/c1-21(2,3)13-28-11-16(10-27-28)14-8-15(12-29)20-17-6-4-5-7-18(17)22(30,19(20)9-14)23(24,25)26/h4-11,29-30H,12-13H2,1-3H3
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n/an/a 17n/an/an/an/a8.030



Japan Tobacco Inc.

US Patent


Assay Description
The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the ...

US Patent US8871934 (2014)


BindingDB Entry DOI: 10.7270/Q2JQ0ZQT
More data for this
Ligand-Target Pair
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