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BDBM50036920 2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one::CHEMBL83625

SMILES: O=C1C2CCCCC2C=NN1CCCCN1CCN(CC1)c1nsc2ccccc12

InChI Key: InChIKey=BBONTYVGVUFBBF-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50036920   
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 D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036920
PNG
(2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1C2CCCCC2C=NN1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2
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UniProtKB/SwissProt

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats


J Med Chem 37: 2552-63 (1994)


Article DOI: 10.1021/jm00042a008
BindingDB Entry DOI: 10.7270/Q2G15ZWF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50036920
PNG
(2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1C2CCCCC2C=NN1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0210n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin


J Med Chem 37: 2552-63 (1994)


Article DOI: 10.1021/jm00042a008
BindingDB Entry DOI: 10.7270/Q2G15ZWF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036920
PNG
(2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1C2CCCCC2C=NN1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats


J Med Chem 37: 2552-63 (1994)


Article DOI: 10.1021/jm00042a008
BindingDB Entry DOI: 10.7270/Q2G15ZWF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50036920
PNG
(2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1C2CCCCC2C=NN1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.820n/an/an/an/an/an/a



Burroughs Wellcome Company

Curated by ChEMBL


Assay Description
In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin


J Med Chem 37: 2552-63 (1994)


Article DOI: 10.1021/jm00042a008
BindingDB Entry DOI: 10.7270/Q2G15ZWF
More data for this
Ligand-Target Pair