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BDBM50414566 CHEMBL563435

SMILES: COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O

InChI Key: InChIKey=NCXRDDKPZUSAQF-QRTMHTFLSA-N

Data: 4 KI  2 IC50

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 6 hits for monomerid = 50414566   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50414566
PNG
(CHEMBL563435)
Show SMILES COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-22(2)18-8-10-23(22,11-9-18)17-24(3)12-13-25-14-15-26(21(25)27)19-6-5-7-20(16-19)28-4/h5-7,16,18H,8-15,17H2,1-4H3/t18-,23+
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Article
PubMed
5.01n/an/an/an/an/an/an/an/a



Cancer Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 4799-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.043
BindingDB Entry DOI: 10.7270/Q2154J9T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50414566
PNG
(CHEMBL563435)
Show SMILES COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-22(2)18-8-10-23(22,11-9-18)17-24(3)12-13-25-14-15-26(21(25)27)19-6-5-7-20(16-19)28-4/h5-7,16,18H,8-15,17H2,1-4H3/t18-,23+
PDB

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antibodypedia
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PC sid
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PubMed
5.01n/an/an/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Binding affinity to human DRD3 receptor by GTPgammaS binding assay


Bioorg Med Chem Lett 19: 5056-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.055
BindingDB Entry DOI: 10.7270/Q2PR7X7C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50414566
PNG
(CHEMBL563435)
Show SMILES COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-22(2)18-8-10-23(22,11-9-18)17-24(3)12-13-25-14-15-26(21(25)27)19-6-5-7-20(16-19)28-4/h5-7,16,18H,8-15,17H2,1-4H3/t18-,23+
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126n/an/an/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Binding affinity to human DRD2 receptor by GTPgammaS binding assay


Bioorg Med Chem Lett 19: 5056-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.055
BindingDB Entry DOI: 10.7270/Q2PR7X7C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50414566
PNG
(CHEMBL563435)
Show SMILES COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-22(2)18-8-10-23(22,11-9-18)17-24(3)12-13-25-14-15-26(21(25)27)19-6-5-7-20(16-19)28-4/h5-7,16,18H,8-15,17H2,1-4H3/t18-,23+
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126n/an/an/an/an/an/an/an/a



Cancer Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 4799-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.043
BindingDB Entry DOI: 10.7270/Q2154J9T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414566
PNG
(CHEMBL563435)
Show SMILES COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-22(2)18-8-10-23(22,11-9-18)17-24(3)12-13-25-14-15-26(21(25)27)19-6-5-7-20(16-19)28-4/h5-7,16,18H,8-15,17H2,1-4H3/t18-,23+
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n/an/a 2.00E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG


Bioorg Med Chem Lett 19: 5056-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.055
BindingDB Entry DOI: 10.7270/Q2PR7X7C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414566
PNG
(CHEMBL563435)
Show SMILES COc1cccc(c1)N1CCN(CCN(C)C[C@@]23CC[C@@H](CC2)C3(C)C)C1=O |r|
Show InChI InChI=1S/C23H35N3O2/c1-22(2)18-8-10-23(22,11-9-18)17-24(3)12-13-25-14-15-26(21(25)27)19-6-5-7-20(16-19)28-4/h5-7,16,18H,8-15,17H2,1-4H3/t18-,23+
PDB
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Reactome pathway
KEGG

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PC sid
UniChem

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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Cancer Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay


Bioorg Med Chem Lett 19: 4799-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.043
BindingDB Entry DOI: 10.7270/Q2154J9T
More data for this
Ligand-Target Pair