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BDBM50131926 CHEMBL127400::CHEMBL129022::Isoquinoline-3-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide

SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1

InChI Key: InChIKey=INDXRHKLECFZHX-UHFFFAOYSA-N

Data: 8 KI  1 EC50

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 9 hits for monomerid = 50131926   
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))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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0.490n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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1.48n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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3.12n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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5.80n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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27.5n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D2 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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75n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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76n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat cortex alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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1.48E+3n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum dopamine Dopamine receptor D1 by [3H]-SCH- -2339 displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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n/an/an/an/a 2.5n/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Effective concentration of the compound for Dopamine receptor D3 was determined


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair