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Compile Data Set for Download or QSAR

Found 223 hits with Last Name = 'iida' and Initial = 't'   
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))		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))		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))		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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 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
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50513317
PNG
(CHEMBL4465620)
Show SMILES O=C(NCC(=S)NCCCC[C@@H]1NC(=O)CNC1=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1 |r|
Show InChI InChI=1S/C31H35N5O4S/c37-28-20-33-31(39)27(36-28)15-6-7-17-32-29(41)21-34-30(38)25-13-4-5-14-26(25)35-23-11-8-12-24(19-23)40-18-16-22-9-2-1-3-10-22/h1-5,8-14,19,27,35H,6-7,15-18,20-21H2,(H,32,41)(H,33,39)(H,34,38)(H,36,37)/t27-/m0/s1
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 68n/an/an/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incu...

J Med Chem 62: 5844-5862 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00255
BindingDB Entry DOI: 10.7270/Q2JH3QJR
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
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50513318
PNG
(CHEMBL4516553)
Show SMILES O=C(CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NCCCC[C@@H]1NC(=O)CNC1=O |r|
Show InChI InChI=1S/C31H35N5O5/c37-28(32-17-7-6-15-27-31(40)34-21-29(38)36-27)20-33-30(39)25-13-4-5-14-26(25)35-23-11-8-12-24(19-23)41-18-16-22-9-2-1-3-10-22/h1-5,8-14,19,27,35H,6-7,15-18,20-21H2,(H,32,37)(H,33,39)(H,34,40)(H,36,38)/t27-/m0/s1
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 470n/an/an/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incu...

J Med Chem 62: 5844-5862 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00255
BindingDB Entry DOI: 10.7270/Q2JH3QJR
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
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493926
PNG
(US10988462, Example 37)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cnc(nc1)N(C)C |r|
Show InChI InChI=1S/C25H27F4N7O3/c1-13-18(12-30-21(13)37)22(38)33-20-9-19(36(34-20)16-10-31-23(32-11-16)35(4)5)14-6-15(26)8-17(7-14)39-24(2,3)25(27,28)29/h6-11,13,18H,12H2,1-5H3,(H,30,37)(H,33,34,38)/t13-,18+/m1/s1
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n/an/a 0.980n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
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
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493894
PNG
(US10988462, Example 10)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cncc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C25H22F7N5O3/c1-12-18(11-34-21(12)38)22(39)35-20-8-19(37(36-20)16-6-14(9-33-10-16)24(27,28)29)13-4-15(26)7-17(5-13)40-23(2,3)25(30,31)32/h4-10,12,18H,11H2,1-3H3,(H,34,38)(H,35,36,39)/t12-,18+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493906
PNG
(US10988462, Example 21)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cncc(F)c1 |r|
Show InChI InChI=1S/C24H22F5N5O3/c1-12-18(11-31-21(12)35)22(36)32-20-8-19(34(33-20)16-6-15(26)9-30-10-16)13-4-14(25)7-17(5-13)37-23(2,3)24(27,28)29/h4-10,12,18H,11H2,1-3H3,(H,31,35)(H,32,33,36)/t12-,18+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493905
PNG
(US10988462, Example 20)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1ccc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H22F7N5O3/c1-12-17(11-34-21(12)38)22(39)35-20-9-18(37(36-20)15-4-5-19(33-10-15)24(27,28)29)13-6-14(26)8-16(7-13)40-23(2,3)25(30,31)32/h4-10,12,17H,11H2,1-3H3,(H,34,38)(H,35,36,39)/t12-,17+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493901
PNG
(US10988462, Example 17)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cncc(Cl)c1 |r|
Show InChI InChI=1S/C24H22ClF4N5O3/c1-12-18(11-31-21(12)35)22(36)32-20-8-19(34(33-20)16-6-14(25)9-30-10-16)13-4-15(26)7-17(5-13)37-23(2,3)24(27,28)29/h4-10,12,18H,11H2,1-3H3,(H,31,35)(H,32,33,36)/t12-,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493879
PNG
(US10988462, Example 1)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cnc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H21F7N6O3/c1-11-16(10-32-19(11)38)20(39)35-18-7-17(37(36-18)14-8-33-21(34-9-14)23(26,27)28)12-4-13(25)6-15(5-12)40-22(2,3)24(29,30)31/h4-9,11,16H,10H2,1-3H3,(H,32,38)(H,35,36,39)/t11-,16+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493925
PNG
(US10988462, Example 36)
Show SMILES COc1ncc(cn1)-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-c1cc(F)cc(OC(C)(C)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C24H24F4N6O4/c1-12-17(11-29-20(12)35)21(36)32-19-8-18(34(33-19)15-9-30-22(37-4)31-10-15)13-5-14(25)7-16(6-13)38-23(2,3)24(26,27)28/h5-10,12,17H,11H2,1-4H3,(H,29,35)(H,32,33,36)/t12-,17+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493917
PNG
(US10988462, Example 30)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(n1)-c1cncc(Cl)c1 |r|
Show InChI InChI=1S/C21H16ClF4N5O3/c1-10-16(9-28-19(10)32)20(33)29-18-6-17(31(30-18)14-4-12(22)7-27-8-14)11-2-13(23)5-15(3-11)34-21(24,25)26/h2-8,10,16H,9H2,1H3,(H,28,32)(H,29,30,33)/t10-,16+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467599
PNG
(CHEMBL4282070)
Show SMILES OCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
Show InChI InChI=1S/C19H16F3N3O2S/c20-19(21,22)15-3-1-2-4-16(15)23-9-12-5-7-13(8-6-12)17(27)25-18-24-10-14(11-26)28-18/h1-8,10,23,26H,9,11H2,(H,24,25,27)
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n/an/a 2.80n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493897
PNG
(US10988462, Example 13)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cnccc1C(F)(F)F |r|
Show InChI InChI=1S/C25H22F7N5O3/c1-12-16(10-34-21(12)38)22(39)35-20-9-18(37(36-20)19-11-33-5-4-17(19)24(27,28)29)13-6-14(26)8-15(7-13)40-23(2,3)25(30,31)32/h4-9,11-12,16H,10H2,1-3H3,(H,34,38)(H,35,36,39)/t12-,16+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467583
PNG
(CHEMBL4295170)
Show SMILES CCCCCCc1ccccc1NCc1ccc(cc1)C(=O)Nc1nc(CC(O)=O)cs1
Show InChI InChI=1S/C25H29N3O3S/c1-2-3-4-5-8-19-9-6-7-10-22(19)26-16-18-11-13-20(14-12-18)24(31)28-25-27-21(17-32-25)15-23(29)30/h6-7,9-14,17,26H,2-5,8,15-16H2,1H3,(H,29,30)(H,27,28,31)
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Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467595
PNG
(CHEMBL4277121)
Show SMILES CCCCc1ccccc1NCc1ccc(cc1)C(=O)Nc1nc(CCO)cs1
Show InChI InChI=1S/C23H27N3O2S/c1-2-3-6-18-7-4-5-8-21(18)24-15-17-9-11-19(12-10-17)22(28)26-23-25-20(13-14-27)16-29-23/h4-5,7-12,16,24,27H,2-3,6,13-15H2,1H3,(H,25,26,28)
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n/an/a 3n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467619
PNG
(CHEMBL4278602)
Show SMILES CCCCc1ccccc1NCc1ccc(cc1)C(=O)Nc1nc(CO)cs1
Show InChI InChI=1S/C22H25N3O2S/c1-2-3-6-17-7-4-5-8-20(17)23-13-16-9-11-18(12-10-16)21(27)25-22-24-19(14-26)15-28-22/h4-5,7-12,15,23,26H,2-3,6,13-14H2,1H3,(H,24,25,27)
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n/an/a 3.20n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493907
PNG
(US10988462, Example 22)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cncnc1 |r|
Show InChI InChI=1S/C23H22F4N6O3/c1-12-17(10-30-20(12)34)21(35)31-19-7-18(33(32-19)15-8-28-11-29-9-15)13-4-14(24)6-16(5-13)36-22(2,3)23(25,26)27/h4-9,11-12,17H,10H2,1-3H3,(H,30,34)(H,31,32,35)/t12-,17+/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493898
PNG
(US10988462, Example 14)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cnccc1C#N |r|
Show InChI InChI=1S/C25H22F4N6O3/c1-13-18(11-32-22(13)36)23(37)33-21-9-19(35(34-21)20-12-31-5-4-14(20)10-30)15-6-16(26)8-17(7-15)38-24(2,3)25(27,28)29/h4-9,12-13,18H,11H2,1-3H3,(H,32,36)(H,33,34,37)/t13-,18+/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467602
PNG
(CHEMBL4277371)
Show SMILES OCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
Show InChI InChI=1S/C19H16F3N3O2S/c20-19(21,22)15-3-1-2-4-16(15)23-9-12-5-7-13(8-6-12)17(27)25-18-24-14(10-26)11-28-18/h1-8,11,23,26H,9-10H2,(H,24,25,27)
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n/an/a 3.80n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467579
PNG
(CHEMBL4289946)
Show SMILES OCCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
Show InChI InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-4-17(16)24-11-13-5-7-14(8-6-13)18(28)26-19-25-12-15(29-19)9-10-27/h1-8,12,24,27H,9-11H2,(H,25,26,28)
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n/an/a 3.80n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50467593
PNG
(CHEMBL4284259)
Show SMILES Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cc2)n1
Show InChI InChI=1S/C19H19N3OS/c1-13-5-3-4-6-17(13)20-11-15-7-9-16(10-8-15)18(23)22-19-21-14(2)12-24-19/h3-10,12,20H,11H2,1-2H3,(H,21,22,23)
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n/an/a 3.80n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse liver microsome SCD assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incu...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467578
PNG
(CHEMBL4293631)
Show SMILES OCCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1
Show InChI InChI=1S/C18H16F3N3O2S2/c19-18(20,21)13-3-1-2-4-14(13)22-9-12-5-6-15(28-12)16(26)24-17-23-11(7-8-25)10-27-17/h1-6,10,22,25H,7-9H2,(H,23,24,26)
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n/an/a 3.90n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM493927
PNG
(US10988462, Example 38)
Show SMILES C[C@@H]1[C@H](CNC1=O)C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C(F)(F)F)c2)n(n1)-c1cnc(C)nc1 |r|
Show InChI InChI=1S/C24H24F4N6O3/c1-12-18(11-31-21(12)35)22(36)32-20-8-19(34(33-20)16-9-29-13(2)30-10-16)14-5-15(25)7-17(6-14)37-23(3,4)24(26,27)28/h5-10,12,18H,11H2,1-4H3,(H,31,35)(H,32,33,36)/t12-,18+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Japan Tobacco Inc.

US Patent


Assay Description
Human SGLT1-stably-expressing cell lines were seeded at 5×104 cells/well on BioCoat™ Poly-D-Lysine 96 well plate with Lid (Becton, Dickinson and Comp...

US Patent US10988462 (2021)


BindingDB Entry DOI: 10.7270/Q2TH8QV5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467624
PNG
(CHEMBL4282359)
Show SMILES Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
Show InChI InChI=1S/C19H16F3N3OS/c1-12-11-27-18(24-12)25-17(26)14-8-6-13(7-9-14)10-23-16-5-3-2-4-15(16)19(20,21)22/h2-9,11,23H,10H2,1H3,(H,24,25,26)
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n/an/a 4.10n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50467621
PNG
(CHEMBL4288013)
Show SMILES OCCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
Show InChI InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-4-17(16)24-11-13-5-7-14(8-6-13)18(28)26-19-25-15(9-10-27)12-29-19/h1-8,12,24,27H,9-11H2,(H,25,26,28)
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n/an/a 4.20n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]C...

Eur J Med Chem 158: 832-852 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.003
BindingDB Entry DOI: 10.7270/Q21V5HN5
More data for this
Ligand-Target Pair
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