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BDBM50414554 CHEMBL551927

SMILES: C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2

InChI Key: InChIKey=NNCTXKNNQUMOPC-RYORKLGYSA-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 = 50414554   
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(2) dopamine receptor


(Homo sapiens (Human))
BDBM50414554
PNG
(CHEMBL551927)
Show SMILES C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r,THB:14:13:2:5.6.4,7:5:2:29.13|
Show InChI InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
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15.8n/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))
BDBM50414554
PNG
(CHEMBL551927)
Show SMILES C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r,THB:14:13:2:5.6.4,7:5:2:29.13|
Show InChI InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
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15.8n/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(3) dopamine receptor


(Homo sapiens (Human))
BDBM50414554
PNG
(CHEMBL551927)
Show SMILES C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r,THB:14:13:2:5.6.4,7:5:2:29.13|
Show InChI InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
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19.9n/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))
BDBM50414554
PNG
(CHEMBL551927)
Show SMILES C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r,THB:14:13:2:5.6.4,7:5:2:29.13|
Show InChI InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
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19.9n/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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414554
PNG
(CHEMBL551927)
Show SMILES C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r,THB:14:13:2:5.6.4,7:5:2:29.13|
Show InChI InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
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n/an/a 63.1n/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))
BDBM50414554
PNG
(CHEMBL551927)
Show SMILES C[C@]12C[C@H](CC(C1)c1ccccc1)N(CCN1CCN(C1=O)c1cccc(Cl)c1)C2 |r,THB:14:13:2:5.6.4,7:5:2:29.13|
Show InChI InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
PDB
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Reactome pathway
KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 63.1n/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