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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Dopamine receptors; D2 & D4' and Ligand = 'BDBM50050471'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50050471
PNG
(4-[3-(4-Chloro-phenyl)-4-methyl-isoxazol-5-yl]-1-p...)
Show SMILES Cc1c(onc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H25ClN2O/c1-17-22(19-7-9-21(24)10-8-19)25-27-23(17)20-12-15-26(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3
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KEGG

DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells.


J Med Chem 40: 2374-85 (1997)


Article DOI: 10.1021/jm970111h
BindingDB Entry DOI: 10.7270/Q2PN94R9
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50050471
PNG
(4-[3-(4-Chloro-phenyl)-4-methyl-isoxazol-5-yl]-1-p...)
Show SMILES Cc1c(onc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H25ClN2O/c1-17-22(19-7-9-21(24)10-8-19)25-27-23(17)20-12-15-26(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3
Reactome pathway
KEGG

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells


J Med Chem 39: 1943-5 (1996)


Article DOI: 10.1021/jm960072u
BindingDB Entry DOI: 10.7270/Q2H41QG0
More data for this
Ligand-Target Pair