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Target
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Compile Data Set for Download or QSAR
Found
3
hits Enz. Inhib. hit(s) with Target = 'Histamine H1 receptor' and Ligand = 'BDBM50017696'
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Histamine H1 receptor
(RAT)
BDBM50017696
((2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiaz...)
Show SMILES
CC(CN1c2ccccc2Sc2ccccc12)N(C)C
Show InChI
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
KEGG
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MCE
KEGG
PC cid
PC sid
PDB
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Article
PubMed
2.90
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Curated by
PDSP K
i
Database
Proc Natl Acad Sci U S A
75:
6290
-
4
(1978)
Article DOI:
10.1073/pnas.75.12.6290
BindingDB Entry DOI:
10.7270/Q2FN14P6
More data for this
Ligand-Target Pair
Histamine H1 receptor
(RAT)
BDBM50017696
((2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiaz...)
Show SMILES
CC(CN1c2ccccc2Sc2ccccc12)N(C)C
Show InChI
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
KEGG
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Purchase
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KEGG
PC cid
PC sid
PDB
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Article
PubMed
4
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
Boehringer Ingelheim Italia
Curated by
PDSP K
i
Database
Naunyn Schmiedebergs Arch Pharmacol
352:
276
-
82
(1995)
Article DOI:
10.1007/bf00168557
BindingDB Entry DOI:
10.7270/Q2Q52N48
More data for this
Ligand-Target Pair
Histamine H1 receptor
(Homo sapiens (Human))
BDBM50017696
((2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiaz...)
Show SMILES
CC(CN1c2ccccc2Sc2ccccc12)N(C)C
Show InChI
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
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KEGG
PC cid
PC sid
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Article
PubMed
n/a
n/a
5.40
n/a
n/a
n/a
n/a
n/a
n/a
F. Hoffmann-La Roche Ltd.
Curated by
ChEMBL
Assay Description
Binding affinity to histamine H1 receptor (unknown origin) by radioligand binding assay
J Med Chem
56:
8955
-
71
(2013)
Article DOI:
10.1021/jm400856t
BindingDB Entry DOI:
10.7270/Q28C9XPF
More data for this
Ligand-Target Pair