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BDBM50050915 CHEMBL72657::[2-(2,6-Dimethoxy-phenoxy)-ethyl]-((2S,3S)-3-p-tolyl-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amine

SMILES: COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1

InChI Key: InChIKey=UNHGFWKSHHCRHF-DQEYMECFSA-N

Data: 8 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50050915   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Alpha-1A adrenergic receptor in bovine brainusing [3H]-prazosin as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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1.76n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Alpha-1A adrenergic receptor in rat hipocampal membranes using [3H]-prazosin as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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6.57n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Alpha-1D adrenergic receptor in rat brain using [3H]-prazosin as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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21.1n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Alpha-1B adrenergic receptor hamster smooth muscle using [3H]-prazosin as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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62.6n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Alpha-1B adrenergic receptor in rat liver using [3H]-prazosin as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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86.5n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dopamine receptor D2 in rat striatum using [3H]-spiperone as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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889n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 1A receptor in rat hypocampus membrane using [3H]-8-OH-DPAT as radioligand


J Med Chem 39: 2253-8 (1996)


Article DOI: 10.1021/jm960069a
BindingDB Entry DOI: 10.7270/Q22Z14NF
More data for this
Ligand-Target Pair