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BDBM50414571 CHEMBL563563

SMILES: C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2

InChI Key: InChIKey=OLKRKRWLKISLQU-WIYYLYMNSA-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 = 50414571   
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))
BDBM50414571
PNG
(CHEMBL563563)
Show SMILES C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r|
Show InChI InChI=1S/C21H30ClN3O/c1-20(2)12-18-13-21(3,14-20)15-24(18)8-7-23-9-10-25(19(23)26)17-6-4-5-16(22)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
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12.6n/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(3) dopamine receptor


(Homo sapiens (Human))
BDBM50414571
PNG
(CHEMBL563563)
Show SMILES C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r|
Show InChI InChI=1S/C21H30ClN3O/c1-20(2)12-18-13-21(3,14-20)15-24(18)8-7-23-9-10-25(19(23)26)17-6-4-5-16(22)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
PDB

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antibodypedia
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Article
PubMed
12.6n/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(2) dopamine receptor


(Homo sapiens (Human))
BDBM50414571
PNG
(CHEMBL563563)
Show SMILES C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r|
Show InChI InChI=1S/C21H30ClN3O/c1-20(2)12-18-13-21(3,14-20)15-24(18)8-7-23-9-10-25(19(23)26)17-6-4-5-16(22)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
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100n/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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50414571
PNG
(CHEMBL563563)
Show SMILES C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r|
Show InChI InChI=1S/C21H30ClN3O/c1-20(2)12-18-13-21(3,14-20)15-24(18)8-7-23-9-10-25(19(23)26)17-6-4-5-16(22)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
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100n/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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414571
PNG
(CHEMBL563563)
Show SMILES C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r|
Show InChI InChI=1S/C21H30ClN3O/c1-20(2)12-18-13-21(3,14-20)15-24(18)8-7-23-9-10-25(19(23)26)17-6-4-5-16(22)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
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n/an/a 1.26E+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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414571
PNG
(CHEMBL563563)
Show SMILES C[C@@]12C[C@@H](CC(C)(C)C1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r|
Show InChI InChI=1S/C21H30ClN3O/c1-20(2)12-18-13-21(3,14-20)15-24(18)8-7-23-9-10-25(19(23)26)17-6-4-5-16(22)11-17/h4-6,11,18H,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 1.26E+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