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BDBM50387560 CHEMBL2057451::US9359372, DC037017

SMILES: COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC

InChI Key: InChIKey=BEZZGCHAIFWOPE-TWYLJJHKNA-N

Data: 5 KI  5 IC50  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 = 50387560   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
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Article
PubMed
224n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells


Bioorg Med Chem 20: 4862-71 (2012)


Article DOI: 10.1016/j.bmc.2012.05.057
BindingDB Entry DOI: 10.7270/Q28P61K9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
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US Patent
224 -9.22 1.16E+3n/an/an/an/an/a30



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
KEGG

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Article
PubMed
338n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells


Bioorg Med Chem 20: 4862-71 (2012)


Article DOI: 10.1016/j.bmc.2012.05.057
BindingDB Entry DOI: 10.7270/Q28P61K9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
KEGG

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US Patent
338 -8.97 684n/an/an/an/an/a30



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.44E+3n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells


Bioorg Med Chem 20: 4862-71 (2012)


Article DOI: 10.1016/j.bmc.2012.05.057
BindingDB Entry DOI: 10.7270/Q28P61K9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
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US Patent
n/an/an/an/a 1.62E+4n/an/an/a37



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
PDB

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Article
PubMed
n/an/a 1.16E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells


Bioorg Med Chem 20: 4862-71 (2012)


Article DOI: 10.1016/j.bmc.2012.05.057
BindingDB Entry DOI: 10.7270/Q28P61K9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
KEGG

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Article
PubMed
n/an/a 2.92E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells


Bioorg Med Chem 20: 4862-71 (2012)


Article DOI: 10.1016/j.bmc.2012.05.057
BindingDB Entry DOI: 10.7270/Q28P61K9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/s2
KEGG

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 684n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells


Bioorg Med Chem 20: 4862-71 (2012)


Article DOI: 10.1016/j.bmc.2012.05.057
BindingDB Entry DOI: 10.7270/Q28P61K9
More data for this
Ligand-Target Pair