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BDBM50137618 5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-butyl]-2,3-dimethoxy-benzamide::5-bromo-N-(4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-2,3-dimethoxybenzamide::CHEMBL291439

SMILES: COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC

InChI Key: InChIKey=UNYNHWPKQAKANT-UHFFFAOYSA-N

Data: 9 KI  1 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 10 hits for monomerid = 50137618   
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
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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627n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]-IABN displacement.


Bioorg Med Chem Lett 14: 195-202 (2003)


BindingDB Entry DOI: 10.7270/Q2CV4H45
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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627n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin) by radioligand binding assay


J Med Chem 56: 7137-60 (2013)


Article DOI: 10.1021/jm301545c
BindingDB Entry DOI: 10.7270/Q22R3T54
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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881n/an/an/an/an/an/an/an/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


Bioorg Med Chem Lett 17: 2594-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.005
BindingDB Entry DOI: 10.7270/Q2N58M15
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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881n/an/an/an/an/an/an/an/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane


Bioorg Med Chem 19: 1852-9 (2011)


Article DOI: 10.1016/j.bmc.2011.02.006
BindingDB Entry DOI: 10.7270/Q2K64JC1
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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2.20E+3n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]-IABN displacement.


Bioorg Med Chem Lett 14: 195-202 (2003)


BindingDB Entry DOI: 10.7270/Q2CV4H45
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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2.20E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin) by radioligand binding assay


J Med Chem 56: 7137-60 (2013)


Article DOI: 10.1021/jm301545c
BindingDB Entry DOI: 10.7270/Q22R3T54
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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1.29E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to sigma-1 opioid receptor (unknown origin)


J Med Chem 56: 7137-60 (2013)


Article DOI: 10.1021/jm301545c
BindingDB Entry DOI: 10.7270/Q22R3T54
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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1.29E+4n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor


Eur J Med Chem 46: 5154-61 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.031
BindingDB Entry DOI: 10.7270/Q2PV6KRM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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1.29E+4n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of [3H]-(+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane


Bioorg Med Chem Lett 14: 195-202 (2003)


BindingDB Entry DOI: 10.7270/Q2CV4H45
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50137618
PNG
(5-Bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
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n/an/a 1.90E+3n/an/an/an/a8.0n/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane at pH 8.0 at 25 degC


Bioorg Med Chem Lett 17: 2594-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.005
BindingDB Entry DOI: 10.7270/Q2N58M15
More data for this
Ligand-Target Pair