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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 357.4
BDBM50151858
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Wt: 357.4
BDBM50165019
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 33 hits in this display   
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
Muscarinic acetylcholine receptor


(RABBIT)
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by PDSP Ki Database




Mol Pharmacol 38: 805-15 (1990)


BindingDB Entry DOI: 10.7270/Q2H993P0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by PDSP Ki Database




Mol Pharmacol 38: 805-15 (1990)


BindingDB Entry DOI: 10.7270/Q2H993P0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by PDSP Ki Database




Mol Pharmacol 38: 805-15 (1990)


BindingDB Entry DOI: 10.7270/Q2H993P0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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0.780n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells


Bioorg Med Chem Lett 17: 925-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.058
BindingDB Entry DOI: 10.7270/Q2DB81HZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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0.950n/an/an/an/an/an/an/an/a



Ranbaxy Research Laboratories

Curated by ChEMBL


Assay Description
Affinity for rat Muscarinic acetylcholine receptor M3


Bioorg Med Chem Lett 15: 2093-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.036
BindingDB Entry DOI: 10.7270/Q2DJ5F4X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells


Bioorg Med Chem Lett 17: 925-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.058
BindingDB Entry DOI: 10.7270/Q2DB81HZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M3 receptor


Bioorg Med Chem Lett 16: 373-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.079
BindingDB Entry DOI: 10.7270/Q2T72J70
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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1.51n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 1783-7 (2012)


Article DOI: 10.1021/jm2013216
BindingDB Entry DOI: 10.7270/Q2GT5P63
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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2.40n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 1783-7 (2012)


Article DOI: 10.1021/jm2013216
BindingDB Entry DOI: 10.7270/Q2GT5P63
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Chick)
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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2.69n/an/an/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by PDSP Ki Database




Mol Pharmacol 38: 805-15 (1990)


BindingDB Entry DOI: 10.7270/Q2H993P0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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3.16n/an/an/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by PDSP Ki Database




Mol Pharmacol 38: 805-15 (1990)


BindingDB Entry DOI: 10.7270/Q2H993P0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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3.63n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 1783-7 (2012)


Article DOI: 10.1021/jm2013216
BindingDB Entry DOI: 10.7270/Q2GT5P63
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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5.30n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine


J Med Chem 48: 6597-606 (2005)


Article DOI: 10.1021/jm050099q
BindingDB Entry DOI: 10.7270/Q2NP257C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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5.90n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine


J Med Chem 48: 6597-606 (2005)


Article DOI: 10.1021/jm050099q
BindingDB Entry DOI: 10.7270/Q2NP257C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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6.97n/an/an/an/an/an/an/an/a



Ranbaxy Research Laboratories

Curated by ChEMBL


Assay Description
Affinity for rat Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 15: 2093-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.036
BindingDB Entry DOI: 10.7270/Q2DJ5F4X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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8.10n/an/an/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells


Bioorg Med Chem Lett 17: 925-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.058
BindingDB Entry DOI: 10.7270/Q2DB81HZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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11.8n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 1783-7 (2012)


Article DOI: 10.1021/jm2013216
BindingDB Entry DOI: 10.7270/Q2GT5P63
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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14n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate


J Med Chem 48: 6597-606 (2005)


Article DOI: 10.1021/jm050099q
BindingDB Entry DOI: 10.7270/Q2NP257C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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14.1n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 1783-7 (2012)


Article DOI: 10.1021/jm2013216
BindingDB Entry DOI: 10.7270/Q2GT5P63
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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16n/an/an/an/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Binding affinity to human muscarinic M2 receptor


Bioorg Med Chem Lett 16: 373-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.079
BindingDB Entry DOI: 10.7270/Q2T72J70
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against IKr potassium channel


Bioorg Med Chem Lett 14: 4771-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.070
BindingDB Entry DOI: 10.7270/Q208661K
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Cavia porcellus)
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a 1.61E+4n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a 2.74E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a 2.74E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a 2.74E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell plasma membrane vesicles assessed as reduction in ATP-dependent [3H]-...


Hepatology 60: 1015-22 (2014)


Article DOI: 10.1002/hep.27206
BindingDB Entry DOI: 10.7270/Q2TF00N2
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>5.40E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 by alpha-screening


J Med Chem 53: 7625-31 (2010)


Article DOI: 10.1021/jm1007374
BindingDB Entry DOI: 10.7270/Q23B614G
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 4


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL4 by alpha-screening


J Med Chem 53: 7625-31 (2010)


Article DOI: 10.1021/jm1007374
BindingDB Entry DOI: 10.7270/Q23B614G
More data for this
Ligand-Target Pair
Isoform 4 of Lethal(3)malignant brain tumor-like protein 1 (4)


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL1 by alpha-screening


J Med Chem 53: 7625-31 (2010)


Article DOI: 10.1021/jm1007374
BindingDB Entry DOI: 10.7270/Q23B614G
More data for this
Ligand-Target Pair
MBT domain-containing protein 1


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of MBTD1 by alpha-screening


J Med Chem 53: 7625-31 (2010)


Article DOI: 10.1021/jm1007374
BindingDB Entry DOI: 10.7270/Q23B614G
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 4


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 3


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))
BDBM50165019
PNG
(4-(Diethylamino)-2-butynyl alpha-phenylcyclohexane...)
Show SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Cavia porcellus)
BDBM50151858
PNG
(4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydr...)
Show SMILES CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
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n/an/an/a 79n/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Antagonism in muscarinic M3 receptor in guinea pig left atria


Bioorg Med Chem Lett 16: 373-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.079
BindingDB Entry DOI: 10.7270/Q2T72J70
More data for this
Ligand-Target Pair