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BDBM50077664 2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one::CHEMBL417661

SMILES: Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1

InChI Key: InChIKey=LIWHJGHRCCCSFT-UHFFFAOYSA-N

Data: 5 KI

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 5 hits for monomerid = 50077664   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077664
PNG
(2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23FN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
4.20n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50077664
PNG
(2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23FN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
263n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D2 of rat striatum using [3H]-raclopride


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50077664
PNG
(2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23FN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
334n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077664
PNG
(2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23FN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>367n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT2A receptor of rat cerebrial cortex using [3H]-ketanserin


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50077664
PNG
(2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23FN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6.67E+3n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against Dopamine receptor D1 of rat striatum using [3H]-SCH-23,390


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair