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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histamine H1 receptor' and Ligand = 'BDBM50344630'   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50344630
PNG
(CHEMBL1779058 | N-(4-(4-Fluoro)butyrophenone)-4-az...)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCC(=O)c1ccc(F)cc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C21H22FNO2/c22-10-5-3-9(4-6-10)13(24)2-1-7-23-20-16-11-8-12-15-14(11)17(20)19(15)21(23,25)18(12)16/h3-6,11-12,14-20,25H,1-2,7-8H2
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.37E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to Histamine H1 receptor


Bioorg Med Chem Lett 22: 6053-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.046
BindingDB Entry DOI: 10.7270/Q2KH0PGM
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50344630
PNG
(CHEMBL1779058 | N-(4-(4-Fluoro)butyrophenone)-4-az...)
Show SMILES OC12C3C4C5C3C(C3C5CC4C13)N2CCCC(=O)c1ccc(F)cc1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
Show InChI InChI=1S/C21H22FNO2/c22-10-5-3-9(4-6-10)13(24)2-1-7-23-20-16-11-8-12-15-14(11)17(20)19(15)21(23,25)18(12)16/h3-6,11-12,14-20,25H,1-2,7-8H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.37E+3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair