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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'shiigi' and Initial = 'y'   
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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190686
PNG
((R)-3'-(2,3-dimethylbenzo[b]thiophen-5-yl)spiro[1-...)
Show SMILES Cc1oc2ccc(cc2c1C)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C19H22N2O3/c1-12-13(2)23-17-4-3-15(9-16(12)17)21-11-19(24-18(21)22)10-20-7-5-14(19)6-8-20/h3-4,9,14H,5-8,10-11H2,1-2H3/t19-/m0/s1
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4n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190696
PNG
((2S)-3'-(5-bromothien-2-yl)-2'H-spiro[4-azabicyclo...)
Show SMILES Brc1ccc(s1)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m0/s1
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4n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190677
PNG
((R)-3'-(3-bromobenzo[b]thiophen-5-yl)spiro[1-azabi...)
Show SMILES Brc1coc2ccc(cc12)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C17H17BrN2O3/c18-14-8-22-15-2-1-12(7-13(14)15)20-10-17(23-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m0/s1
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4n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190687
PNG
((R)-3'-(indan-5-yl)spiro[-1-azabicyclo[2.2.2]octan...)
Show SMILES O=C1O[C@]2(CN1c1ccc3CCCc3c1)CN1CCC2CC1
Show InChI InChI=1S/C18H22N2O2/c21-17-20(16-5-4-13-2-1-3-14(13)10-16)12-18(22-17)11-19-8-6-15(18)7-9-19/h4-5,10,15H,1-3,6-9,11-12H2/t18-/m0/s1
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200n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190684
PNG
((R)-3'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzothiazo...)
Show SMILES Cn1c2ccc(cc2sc1=O)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C17H19N3O3S/c1-18-13-3-2-12(8-14(13)24-16(18)22)20-10-17(23-15(20)21)9-19-6-4-11(17)5-7-19/h2-3,8,11H,4-7,9-10H2,1H3/t17-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190695
PNG
((R)-3'-(quinolin-6-yl)spiro[1-azabicyclo[2.2.2]oct...)
Show SMILES O=C1O[C@]2(CN1c1ccc3ncccc3c1)CN1CCC2CC1
Show InChI InChI=1S/C18H19N3O2/c22-17-21(15-3-4-16-13(10-15)2-1-7-19-16)12-18(23-17)11-20-8-5-14(18)6-9-20/h1-4,7,10,14H,5-6,8-9,11-12H2/t18-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190698
PNG
((R)-3'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-...)
Show SMILES Cn1c2ccc(cc2oc1=O)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C17H19N3O4/c1-18-13-3-2-12(8-14(13)23-15(18)21)20-10-17(24-16(20)22)9-19-6-4-11(17)5-7-19/h2-3,8,11H,4-7,9-10H2,1H3/t17-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50164618
PNG
((2R)-3'-(5-chlorothien-2-yl)-2'H-spiro[4-azabicycl...)
Show SMILES Clc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C13H15ClN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190696
PNG
((2S)-3'-(5-bromothien-2-yl)-2'H-spiro[4-azabicyclo...)
Show SMILES Brc1ccc(s1)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50410988
PNG
(CHEMBL2113241)
Show SMILES Cc1coc2ccc(cc12)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C18H20N2O3/c1-12-9-22-16-3-2-14(8-15(12)16)20-11-18(23-17(20)21)10-19-6-4-13(18)5-7-19/h2-3,8-9,13H,4-7,10-11H2,1H3/t18-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410986
PNG
(CHEMBL2113242)
Show SMILES CCc1coc2ccc(cc12)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C19H22N2O3/c1-2-13-10-23-17-4-3-15(9-16(13)17)21-12-19(24-18(21)22)11-20-7-5-14(19)6-8-20/h3-4,9-10,14H,2,5-8,11-12H2,1H3/t19-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410992
PNG
(CHEMBL2113239)
Show SMILES CCc1cc2cc(ccc2s1)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C19H22N2O2S/c1-2-16-10-13-9-15(3-4-17(13)24-16)21-12-19(23-18(21)22)11-20-7-5-14(19)6-8-20/h3-4,9-10,14H,2,5-8,11-12H2,1H3/t19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410988
PNG
(CHEMBL2113241)
Show SMILES Cc1coc2ccc(cc12)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C18H20N2O3/c1-12-9-22-16-3-2-14(8-15(12)16)20-11-18(23-17(20)21)10-19-6-4-13(18)5-7-19/h2-3,8-9,13H,4-7,10-11H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50393256
PNG
(CHEMBL2113232)
Show SMILES O=C1O[C@@]2(CN1c1ccc3sccc3c1)CN1CCC2CC1
Show InChI InChI=1S/C17H18N2O2S/c20-16-19(14-1-2-15-12(9-14)5-8-22-15)11-17(21-16)10-18-6-3-13(17)4-7-18/h1-2,5,8-9,13H,3-4,6-7,10-11H2/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410991
PNG
(CHEMBL2113236)
Show SMILES O=C1O[C@@]2(CN1c1ccc3OCOc3c1)CN1CCC2CC1
Show InChI InChI=1S/C16H18N2O4/c19-15-18(12-1-2-13-14(7-12)21-10-20-13)9-16(22-15)8-17-5-3-11(16)4-6-17/h1-2,7,11H,3-6,8-10H2/t16-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410990
PNG
(CHEMBL2113228)
Show SMILES O=C1O[C@@]2(CN1c1ccc3occc3c1)CN1CCC2CC1
Show InChI InChI=1S/C17H18N2O3/c20-16-19(14-1-2-15-12(9-14)5-8-21-15)11-17(22-16)10-18-6-3-13(17)4-7-18/h1-2,5,8-9,13H,3-4,6-7,10-11H2/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410989
PNG
(CHEMBL2113233)
Show SMILES Cc1cc2cc(ccc2o1)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C18H20N2O3/c1-12-8-13-9-15(2-3-16(13)22-12)20-11-18(23-17(20)21)10-19-6-4-14(18)5-7-19/h2-3,8-9,14H,4-7,10-11H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410987
PNG
(CHEMBL2113238)
Show SMILES Cc1cc2cc(ccc2s1)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C18H20N2O2S/c1-12-8-13-9-15(2-3-16(13)23-12)20-11-18(22-17(20)21)10-19-6-4-14(18)5-7-19/h2-3,8-9,14H,4-7,10-11H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190686
PNG
((R)-3'-(2,3-dimethylbenzo[b]thiophen-5-yl)spiro[1-...)
Show SMILES Cc1oc2ccc(cc2c1C)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C19H22N2O3/c1-12-13(2)23-17-4-3-15(9-16(12)17)21-11-19(24-18(21)22)10-20-7-5-14(19)6-8-20/h3-4,9,14H,5-8,10-11H2,1-2H3/t19-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410993
PNG
(CHEMBL2113240)
Show SMILES Clc1cc2cc(ccc2s1)N1C[C@@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C17H17ClN2O2S/c18-15-8-11-7-13(1-2-14(11)23-15)20-10-17(22-16(20)21)9-19-5-3-12(17)4-6-19/h1-2,7-8,12H,3-6,9-10H2/t17-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190677
PNG
((R)-3'-(3-bromobenzo[b]thiophen-5-yl)spiro[1-azabi...)
Show SMILES Brc1coc2ccc(cc12)N1C[C@]2(CN3CCC2CC3)OC1=O
Show InChI InChI=1S/C17H17BrN2O3/c18-14-8-22-15-2-1-12(7-13(14)15)20-10-17(23-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4374-83 (2006)


Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08
More data for this
Ligand-Target Pair