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BDBM50040170 (Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole::3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole::CHEMBL10570

SMILES: COc1cccc2C3CCN(CC=C)[C@@H]3CCc12

InChI Key: InChIKey=ZRAGXRIXRXDXCR-AWKYBWMHSA-N

Data: 6 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 6 hits for monomerid = 50040170   
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))
BDBM50040170
PNG
((Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro...)
Show SMILES COc1cccc2C3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13?,15-/m1/s1
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18n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-U-86,170-labeled dopamine receptor D2 in cloned CHO cells


J Med Chem 36: 1053-68 (1993)


Article DOI: 10.1021/jm00060a014
BindingDB Entry DOI: 10.7270/Q29S1Q3R
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50040170
PNG
((Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro...)
Show SMILES COc1cccc2C3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13?,15-/m1/s1
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25n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-raclopride-labeled dopamine receptor D2 in rat striatum.


J Med Chem 36: 1053-68 (1993)


Article DOI: 10.1021/jm00060a014
BindingDB Entry DOI: 10.7270/Q29S1Q3R
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50040170
PNG
((Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro...)
Show SMILES COc1cccc2C3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13?,15-/m1/s1
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42n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand


J Med Chem 36: 1301-15 (1993)


Article DOI: 10.1021/jm00062a001
BindingDB Entry DOI: 10.7270/Q2TD9Z06
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50040170
PNG
((Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro...)
Show SMILES COc1cccc2C3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13?,15-/m1/s1
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78n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand


J Med Chem 36: 1301-15 (1993)


Article DOI: 10.1021/jm00062a001
BindingDB Entry DOI: 10.7270/Q2TD9Z06
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50040170
PNG
((Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro...)
Show SMILES COc1cccc2C3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13?,15-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
236n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus


J Med Chem 36: 1053-68 (1993)


Article DOI: 10.1021/jm00060a014
BindingDB Entry DOI: 10.7270/Q29S1Q3R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50040170
PNG
((Recemic)3-Allyl-6-methoxy-2,3,3a,4,5,9b-hexahydro...)
Show SMILES COc1cccc2C3CCN(CC=C)[C@@H]3CCc12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13?,15-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
252n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand


J Med Chem 36: 1301-15 (1993)


Article DOI: 10.1021/jm00062a001
BindingDB Entry DOI: 10.7270/Q2TD9Z06
More data for this
Ligand-Target Pair