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BDBM50027227 3-Methyl-1,2,3,4,4a,8-hexahydro-5-thia-3,12b-diaza-dibenzo[e,g]azulene::CHEMBL13645

SMILES: CN1CCN2C(C1)c1sccc1Cc1ccccc21

InChI Key: InChIKey=JUZQBDQBBNSXAF-UHFFFAOYSA-N

Data: 5 IC50

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 = 50027227   
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
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50027227
PNG
(3-Methyl-1,2,3,4,4a,8-hexahydro-5-thia-3,12b-diaza...)
Show SMILES CN1CCN2C(C1)c1sccc1Cc1ccccc21
Show InChI InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antihistamine activity by activation of 4-methylhistamine mediated by Histamine H2 receptor


J Med Chem 26: 1116-22 (1983)


Article DOI: 10.1021/jm00362a006
BindingDB Entry DOI: 10.7270/Q2SN07ZR
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF-BOVINE)
BDBM50027227
PNG
(3-Methyl-1,2,3,4,4a,8-hexahydro-5-thia-3,12b-diaza...)
Show SMILES CN1CCN2C(C1)c1sccc1Cc1ccccc21
Show InChI InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-adrenoceptor of calf cortex membrane Site B using [3H]-clonidine


J Med Chem 26: 1116-22 (1983)


Article DOI: 10.1021/jm00362a006
BindingDB Entry DOI: 10.7270/Q2SN07ZR
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF-BOVINE)
BDBM50027227
PNG
(3-Methyl-1,2,3,4,4a,8-hexahydro-5-thia-3,12b-diaza...)
Show SMILES CN1CCN2C(C1)c1sccc1Cc1ccccc21
Show InChI InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-adrenoceptor of calf cortex membrane Site A using [3H]clonidine


J Med Chem 26: 1116-22 (1983)


Article DOI: 10.1021/jm00362a006
BindingDB Entry DOI: 10.7270/Q2SN07ZR
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (Rat)-RAT-NEONATAL RAT-Rattus no...)
BDBM50027227
PNG
(3-Methyl-1,2,3,4,4a,8-hexahydro-5-thia-3,12b-diaza...)
Show SMILES CN1CCN2C(C1)c1sccc1Cc1ccccc21
Show InChI InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-adreno ceptor of rat forebrain using [3H]prazosin


J Med Chem 26: 1116-22 (1983)


Article DOI: 10.1021/jm00362a006
BindingDB Entry DOI: 10.7270/Q2SN07ZR
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF-BOVINE)
BDBM50027227
PNG
(3-Methyl-1,2,3,4,4a,8-hexahydro-5-thia-3,12b-diaza...)
Show SMILES CN1CCN2C(C1)c1sccc1Cc1ccccc21
Show InChI InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity of alpha-adrenoceptor by interacting with high affinity [3H]5-HT from calf caudate nucleus


J Med Chem 26: 1116-22 (1983)


Article DOI: 10.1021/jm00362a006
BindingDB Entry DOI: 10.7270/Q2SN07ZR
More data for this
Ligand-Target Pair