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Compile Data Set for Download or QSAR

Found 556 hits with Last Name = 'tamura' 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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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25n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase 1 in human RBC cells by SDS-PAGE/fluorescence gel imaging


Nat Chem Biol 5: 341-3 (2009)


Article DOI: 10.1038/nchembio.157
BindingDB Entry DOI: 10.7270/Q2W37WHV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044692
PNG
(3-tert-Butyl-8-methyl-2-thioxo-1-oxa-3,8-diaza-spi...)
Show SMILES CN1CCC2(CC1)OC(=S)N(C2=O)C(C)(C)C
Show InChI InChI=1S/C12H20N2O2S/c1-11(2,3)14-9(15)12(16-10(14)17)5-7-13(4)8-6-12/h5-8H2,1-4H3
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210n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50038212
PNG
(2-Ethyl-8-methyl-2,8-diaza-spiro[4.5]decane-1,3-di...)
Show SMILES CCN1C(=O)CC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C11H18N2O2/c1-3-13-9(14)8-11(10(13)15)4-6-12(2)7-5-11/h3-8H2,1-2H3
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460n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044702
PNG
(3-Ethyl-8-methyl-2-thioxo-1-oxa-3,8-diaza-spiro[4....)
Show SMILES CCN1C(=S)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C10H16N2O2S/c1-3-12-8(13)10(14-9(12)15)4-6-11(2)7-5-10/h3-7H2,1-2H3
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890n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50038212
PNG
(2-Ethyl-8-methyl-2,8-diaza-spiro[4.5]decane-1,3-di...)
Show SMILES CCN1C(=O)CC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C11H18N2O2/c1-3-13-9(14)8-11(10(13)15)4-6-12(2)7-5-11/h3-8H2,1-2H3
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970n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Compound tested in vitro for displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane expressing muscarinic M2 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044704
PNG
(3-tert-Butyl-8-methyl-1-oxa-3,8-diaza-spiro[4.5]de...)
Show SMILES CN1CCC2(CC1)OC(=O)N(C2=O)C(C)(C)C
Show InChI InChI=1S/C12H20N2O3/c1-11(2,3)14-9(15)12(17-10(14)16)5-7-13(4)8-6-12/h5-8H2,1-4H3
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1.50E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50044692
PNG
(3-tert-Butyl-8-methyl-2-thioxo-1-oxa-3,8-diaza-spi...)
Show SMILES CN1CCC2(CC1)OC(=S)N(C2=O)C(C)(C)C
Show InChI InChI=1S/C12H20N2O2S/c1-11(2,3)14-9(15)12(16-10(14)17)5-7-13(4)8-6-12/h5-8H2,1-4H3
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2.10E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Compound tested in vitro for displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane expressing muscarinic M2 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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3.30E+3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase 1 in human RBC cells by SDS-PAGE/fluorescence gel imaging


Nat Chem Biol 5: 341-3 (2009)


Article DOI: 10.1038/nchembio.157
BindingDB Entry DOI: 10.7270/Q2W37WHV
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM4703
PNG
(4-carboxybenzenesulfonamide 1 | 4-sulfamoylbenzoic...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
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3.40E+3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase 1 in human RBC cells by SDS-PAGE/fluorescence gel imaging


Nat Chem Biol 5: 341-3 (2009)


Article DOI: 10.1038/nchembio.157
BindingDB Entry DOI: 10.7270/Q2W37WHV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044701
PNG
(8-Methyl-3-phenyl-2-thioxo-1-oxa-3,8-diaza-spiro[4...)
Show SMILES CN1CCC2(CC1)OC(=S)N(C2=O)c1ccccc1
Show InChI InChI=1S/C14H16N2O2S/c1-15-9-7-14(8-10-15)12(17)16(13(19)18-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
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4.00E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50044702
PNG
(3-Ethyl-8-methyl-2-thioxo-1-oxa-3,8-diaza-spiro[4....)
Show SMILES CCN1C(=S)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C10H16N2O2S/c1-3-12-8(13)10(14-9(12)15)4-6-11(2)7-5-10/h3-7H2,1-2H3
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4.30E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Compound tested in vitro for displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane expressing muscarinic M2 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044696
PNG
(3-Ethyl-8-methyl-1-oxa-3,8-diaza-spiro[4.5]decane-...)
Show SMILES CCN1C(=O)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C10H16N2O3/c1-3-12-8(13)10(15-9(12)14)4-6-11(2)7-5-10/h3-7H2,1-2H3
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5.00E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044695
PNG
(3-Allyl-8-methyl-1-oxa-3,8-diaza-spiro[4.5]decane-...)
Show SMILES CN1CCC2(CC1)OC(=O)N(CC=C)C2=O
Show InChI InChI=1S/C11H16N2O3/c1-3-6-13-9(14)11(16-10(13)15)4-7-12(2)8-5-11/h3H,1,4-8H2,2H3
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5.10E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044688
PNG
(4-(8-Methyl-2,4-dioxo-1-oxa-3,8-diaza-spiro[4.5]de...)
Show SMILES COC(=O)CCCN1C(=O)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C13H20N2O5/c1-14-8-5-13(6-9-14)11(17)15(12(18)20-13)7-3-4-10(16)19-2/h3-9H2,1-2H3
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6.40E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044708
PNG
(3-Ethyl-1-oxa-3,8-diaza-spiro[4.5]decane-2,4-dione...)
Show SMILES CCN1C(=O)OC2(CCNCC2)C1=O
Show InChI InChI=1S/C9H14N2O3/c1-2-11-7(12)9(14-8(11)13)3-5-10-6-4-9/h10H,2-6H2,1H3
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7.80E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50044696
PNG
(3-Ethyl-8-methyl-1-oxa-3,8-diaza-spiro[4.5]decane-...)
Show SMILES CCN1C(=O)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C10H16N2O3/c1-3-12-8(13)10(15-9(12)14)4-6-11(2)7-5-10/h3-7H2,1-2H3
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7.80E+3n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Tested against muscarinic M2 receptor by displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044706
PNG
(3-Ethyl-7-methyl-1-oxa-3,7-diaza-spiro[4.5]decane-...)
Show SMILES CCN1C(=O)OC2(CCCN(C)C2)C1=O
Show InChI InChI=1S/C10H16N2O3/c1-3-12-8(13)10(15-9(12)14)5-4-6-11(2)7-10/h3-7H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044703
PNG
(8-Methyl-1-oxa-3,8-diaza-spiro[4.5]decane-2,4-dion...)
Show SMILES CN1CCC2(CC1)OC(O)=NC2=O |c:10|
Show InChI InChI=1S/C8H12N2O3/c1-10-4-2-8(3-5-10)6(11)9-7(12)13-8/h2-5H2,1H3,(H,9,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044699
PNG
(8-Benzyl-3-ethyl-1-oxa-3,8-diaza-spiro[4.5]decane-...)
Show SMILES CCN1C(=O)OC2(CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1S/C16H20N2O3/c1-2-18-14(19)16(21-15(18)20)8-10-17(11-9-16)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044700
PNG
((8-Methyl-2,4-dioxo-1-oxa-3,8-diaza-spiro[4.5]dec-...)
Show SMILES COC(=O)CN1C(=O)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C11H16N2O5/c1-12-5-3-11(4-6-12)9(15)13(10(16)18-11)7-8(14)17-2/h3-7H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044697
PNG
((3-Chloro-phenyl)-carbamic acid 4-(3-ethyl-2,4-dio...)
Show SMILES CCN1C(=O)OC2(CCN(CC#CCOC(=O)Nc3cccc(Cl)c3)CC2)C1=O
Show InChI InChI=1S/C20H22ClN3O5/c1-2-24-17(25)20(29-19(24)27)8-11-23(12-9-20)10-3-4-13-28-18(26)22-16-7-5-6-15(21)14-16/h5-7,14H,2,8-13H2,1H3,(H,22,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044693
PNG
(3-Ethyl-7-methyl-1-oxa-3,7-diaza-spiro[4.4]nonane-...)
Show SMILES CCN1C(=O)OC2(CCN(C)C2)C1=O
Show InChI InChI=1S/C9H14N2O3/c1-3-11-7(12)9(14-8(11)13)4-5-10(2)6-9/h3-6H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044691
PNG
(8-Methyl-3-(2-morpholin-4-yl-ethyl)-1-oxa-3,8-diaz...)
Show SMILES CN1CCC2(CC1)OC(=O)N(CCN1CCOCC1)C2=O
Show InChI InChI=1S/C14H23N3O4/c1-15-4-2-14(3-5-15)12(18)17(13(19)21-14)7-6-16-8-10-20-11-9-16/h2-11H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044690
PNG
(8-Methyl-2-thioxo-1-oxa-3,8-diaza-spiro[4.5]decan-...)
Show SMILES CN1CCC2(CC1)OC(S)=NC2=O |c:10|
Show InChI InChI=1S/C8H12N2O2S/c1-10-4-2-8(3-5-10)6(11)9-7(13)12-8/h2-5H2,1H3,(H,9,11,13)
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044689
PNG
(2-(8-Methyl-2,4-dioxo-1-oxa-3,8-diaza-spiro[4.5]de...)
Show SMILES CN1CCC2(CC1)OC(=O)N(CC(N)=O)C2=O
Show InChI InChI=1S/C10H15N3O4/c1-12-4-2-10(3-5-12)8(15)13(6-7(11)14)9(16)17-10/h2-6H2,1H3,(H2,11,14)
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044698
PNG
(4-(3-Ethyl-2,4-dioxo-1-oxa-3,8-diaza-spiro[4.5]dec...)
Show SMILES CCN1C(=O)OC2(CCN(CCCC(=O)OC)CC2)C1=O
Show InChI InChI=1S/C14H22N2O5/c1-3-16-12(18)14(21-13(16)19)6-9-15(10-7-14)8-4-5-11(17)20-2/h3-10H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044694
PNG
(3-(3-Chloro-phenyl)-8-methyl-1-oxa-3,8-diaza-spiro...)
Show SMILES CN1CCC2(CC1)OC(=O)N(C2=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H15ClN2O3/c1-16-7-5-14(6-8-16)12(18)17(13(19)20-14)11-4-2-3-10(15)9-11/h2-4,9H,5-8H2,1H3
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1.20E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50044707
PNG
(3,8-Dimethyl-1-oxa-3,8-diaza-spiro[4.5]decane-2,4-...)
Show SMILES CN1C(=O)OC2(CCN(C)CC2)C1=O
Show InChI InChI=1S/C9H14N2O3/c1-10-5-3-9(4-6-10)7(12)11(2)8(13)14-9/h3-6H2,1-2H3
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1.60E+4n/an/an/an/an/an/an/an/a



Institute for Drug Discovery Research

Curated by ChEMBL


Assay Description
Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor


J Med Chem 36: 2292-9 (1993)


BindingDB Entry DOI: 10.7270/Q2W66MDV
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386696
PNG
(CHEMBL2048911)
Show SMILES Clc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc2sncc12 |r|
Show InChI InChI=1S/C26H24ClN7O2S/c27-18-13-16(6-7-22(18)36-21-4-1-5-23-17(21)14-32-37-23)33-25-24-19(30-15-31-25)8-11-34(24)12-10-29-26(35)20-3-2-9-28-20/h1,4-8,11,13-15,20,28H,2-3,9-10,12H2,(H,29,35)(H,30,31,33)/t20-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386693
PNG
(CHEMBL2048912)
Show SMILES CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12
Show InChI InChI=1S/C25H24ClN7O2S/c1-25(2,27)24(34)28-9-11-33-10-8-18-22(33)23(30-14-29-18)32-15-6-7-20(17(26)12-15)35-19-4-3-5-21-16(19)13-31-36-21/h3-8,10,12-14H,9,11,27H2,1-2H3,(H,28,34)(H,29,30,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386694
PNG
(CHEMBL2048789)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4ccc5CNC(=O)c5c4)c(Cl)c3)c12
Show InChI InChI=1S/C22H18ClN5O3/c23-17-9-14(27-21-20-18(25-12-26-21)5-6-28(20)7-8-29)2-4-19(17)31-15-3-1-13-11-24-22(30)16(13)10-15/h1-6,9-10,12,29H,7-8,11H2,(H,24,30)(H,25,26,27)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108434
PNG
(US8609688, 12)
Show SMILES CC(=O)NC1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C34H36N8O/c1-22(43)38-25-14-19-41(20-15-25)27-6-2-5-23(21-27)29-12-13-30-33(39-29)42(32(40-30)28-7-3-18-37-31(28)35)26-10-8-24(9-11-26)34(36)16-4-17-34/h2-3,5-13,18,21,25H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43)
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n/an/a 1.44n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...


US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108434
PNG
(US8609688, 12)
Show SMILES CC(=O)NC1CCN(CC1)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C34H36N8O/c1-22(43)38-25-14-19-41(20-15-25)27-6-2-5-23(21-27)29-12-13-30-33(39-29)42(32(40-30)28-7-3-18-37-31(28)35)26-10-8-24(9-11-26)34(36)16-4-17-34/h2-3,5-13,18,21,25H,4,14-17,19-20,36H2,1H3,(H2,35,37)(H,38,43)
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n/an/a 1.44n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...


US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386708
PNG
(CHEMBL2048795)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5CC(=O)Nc45)c(Cl)c3)c12
Show InChI InChI=1S/C22H18ClN5O3/c23-15-11-14(26-22-21-16(24-12-25-22)6-7-28(21)8-9-29)4-5-17(15)31-18-3-1-2-13-10-19(30)27-20(13)18/h1-7,11-12,29H,8-10H2,(H,27,30)(H,24,25,26)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108430
PNG
(US8609688, 8)
Show SMILES C[C@@H](O)CNC(=O)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 |r|
Show InChI InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m1/s1
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ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...


US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108430
PNG
(US8609688, 8)
Show SMILES C[C@@H](O)CNC(=O)c1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1 |r|
Show InChI InChI=1S/C31H31N7O2/c1-19(39)18-35-30(40)21-6-2-5-20(17-21)25-12-13-26-29(36-25)38(28(37-26)24-7-3-16-34-27(24)32)23-10-8-22(9-11-23)31(33)14-4-15-31/h2-3,5-13,16-17,19,39H,4,14-15,18,33H2,1H3,(H2,32,34)(H,35,40)/t19-/m1/s1
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ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...


US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386707
PNG
(CHEMBL2048796)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5NC(=O)Cc45)c(Cl)c3)c12
Show InChI InChI=1S/C22H18ClN5O3/c23-15-10-13(26-22-21-17(24-12-25-22)6-7-28(21)8-9-29)4-5-19(15)31-18-3-1-2-16-14(18)11-20(30)27-16/h1-7,10,12,29H,8-9,11H2,(H,27,30)(H,24,25,26)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386701
PNG
(CHEMBL2048906)
Show SMILES CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12
Show InChI InChI=1S/C23H19ClN6O2S/c1-14(31)25-8-10-30-9-7-18-22(30)23(27-13-26-18)29-15-5-6-20(17(24)11-15)32-19-3-2-4-21-16(19)12-28-33-21/h2-7,9,11-13H,8,10H2,1H3,(H,25,31)(H,26,27,29)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108428
PNG
(US8609688, 6)
Show SMILES CC(C)(O)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C31H31N7O2/c1-30(2,40)29(39)35-21-7-3-6-19(18-21)24-13-14-25-28(36-24)38(27(37-25)23-8-4-17-34-26(23)32)22-11-9-20(10-12-22)31(33)15-5-16-31/h3-4,6-14,17-18,40H,5,15-16,33H2,1-2H3,(H2,32,34)(H,35,39)
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n/an/a 1.63n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...


US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108428
PNG
(US8609688, 6)
Show SMILES CC(C)(O)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C31H31N7O2/c1-30(2,40)29(39)35-21-7-3-6-19(18-21)24-13-14-25-28(36-24)38(27(37-25)23-8-4-17-34-26(23)32)22-11-9-20(10-12-22)31(33)15-5-16-31/h3-4,6-14,17-18,40H,5,15-16,33H2,1-2H3,(H2,32,34)(H,35,39)
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ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...


US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386704
PNG
(CHEMBL2048903)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c12
Show InChI InChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108426
PNG
(US8609688, 4)
Show SMILES CC(C)(C)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C32H33N7O/c1-31(2,3)30(40)36-22-8-4-7-20(19-22)25-14-15-26-29(37-25)39(28(38-26)24-9-5-18-35-27(24)33)23-12-10-21(11-13-23)32(34)16-6-17-32/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,36,40)
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ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...


US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108426
PNG
(US8609688, 4)
Show SMILES CC(C)(C)C(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(cc3)C3(N)CCC3)c2n1
Show InChI InChI=1S/C32H33N7O/c1-31(2,3)30(40)36-22-8-4-7-20(19-22)25-14-15-26-29(37-25)39(28(38-26)24-9-5-18-35-27(24)33)23-12-10-21(11-13-23)32(34)16-6-17-32/h4-5,7-15,18-19H,6,16-17,34H2,1-3H3,(H2,33,35)(H,36,40)
PDB

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UniChem
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n/an/a 1.70n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...


US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108440
PNG
(US8609688, 18)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C31H31N7O2S/c32-28-25(6-2-15-34-28)29-36-27-12-11-26(21-4-1-5-24(20-21)37-16-18-41(39,40)19-17-37)35-30(27)38(29)23-9-7-22(8-10-23)31(33)13-3-14-31/h1-2,4-12,15,20H,3,13-14,16-19,33H2,(H2,32,34)
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n/an/a 1.79n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...


US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108440
PNG
(US8609688, 18)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C31H31N7O2S/c32-28-25(6-2-15-34-28)29-36-27-12-11-26(21-4-1-5-24(20-21)37-16-18-41(39,40)19-17-37)35-30(27)38(29)23-9-7-22(8-10-23)31(33)13-3-14-31/h1-2,4-12,15,20H,3,13-14,16-19,33H2,(H2,32,34)
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n/an/a 1.79n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...


US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108436
PNG
(US8609688, 14)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C35H36N8O/c36-31-28(6-2-17-38-31)32-40-30-14-13-29(39-33(30)43(32)26-11-9-25(10-12-26)35(37)15-3-16-35)24-4-1-5-27(22-24)41-18-20-42(21-19-41)34(44)23-7-8-23/h1-2,4-6,9-14,17,22-23H,3,7-8,15-16,18-21,37H2,(H2,36,38)
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n/an/a 1.84n/an/an/an/an/an/a



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen (Amplified Luminesce...


US Patent US8962619 (2015)


BindingDB Entry DOI: 10.7270/Q2W957W7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM108436
PNG
(US8609688, 14)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(cc1)C1(N)CCC1)-c1cccc(c1)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C35H36N8O/c36-31-28(6-2-17-38-31)32-40-30-14-13-29(39-33(30)43(32)26-11-9-25(10-12-26)35(37)15-3-16-35)24-4-1-5-27(22-24)41-18-20-42(21-19-41)34(44)23-7-8-23/h1-2,4-6,9-14,17,22-23H,3,7-8,15-16,18-21,37H2,(H2,36,38)
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n/an/a 1.84n/an/an/an/a8.025



ArQule, Inc.

US Patent


Assay Description
AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Lum...


US Patent US8609688 (2013)


BindingDB Entry DOI: 10.7270/Q2H41Q2M
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50386704
PNG
(CHEMBL2048903)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c12
Show InChI InChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)
PDB
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KEGG

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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50386698
PNG
(CHEMBL2048909)
Show SMILES CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12)S(C)(=O)=O
Show InChI InChI=1S/C26H25ClN6O4S2/c1-26(2,39(3,35)36)25(34)28-10-12-33-11-9-19-23(33)24(30-15-29-19)32-16-7-8-21(18(27)13-16)37-20-5-4-6-22-17(20)14-31-38-22/h4-9,11,13-15H,10,12H2,1-3H3,(H,28,34)(H,29,30,32)
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n/an/a 2n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50358454
PNG
(CHEMBL1923009)
Show SMILES OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c12
Show InChI InChI=1S/C22H20Cl2N4O3/c23-15-2-1-3-17(12-15)31-20-5-4-16(13-18(20)24)27-22-21-19(25-14-26-22)6-7-28(21)8-10-30-11-9-29/h1-7,12-14,29H,8-11H2,(H,25,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
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