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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'D(2) dopamine receptor' and Ligand = 'BDBM50056445'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50056445
PNG
(1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroerg...)
Show SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
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Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacement of [3H]-U-86,170.


J Med Chem 40: 639-46 (1997)


Article DOI: 10.1021/jm960360q
BindingDB Entry DOI: 10.7270/Q29P30R9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50056445
PNG
(1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroerg...)
Show SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
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Article
PubMed
0.660n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [125]iodosulpride from human recombinant dopamine D2L receptor expressed in CHO cells after 30 mins


J Med Chem 57: 5823-8 (2014)


Article DOI: 10.1021/jm5003759
BindingDB Entry DOI: 10.7270/Q2D79D04
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50056445
PNG
(1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroerg...)
Show SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
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CHEMBL
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Article
PubMed
0.800n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Affinity towards Dopamine receptor D2


J Med Chem 41: 4385-99 (1998)


Article DOI: 10.1021/jm9800292
BindingDB Entry DOI: 10.7270/Q2R21227
More data for this
Ligand-Target Pair