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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-1 adrenergic receptor' and Ligand = 'BDBM50096775'   
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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50096775
PNG
(CHEMBL431678 | Cyanoguanidine derivative)
Show SMILES O[C@@H](CNCCc1ccc(NC(Nc2ccc3N(CCc3c2)c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)=NC#N)cc1)c1cccnc1 |w:38.42|
Show InChI InChI=1S/C35H31F3N8O2S/c36-35(37,38)48-29-10-5-24(6-11-29)30-21-49-34(45-30)46-17-14-25-18-28(9-12-31(25)46)44-33(42-22-39)43-27-7-3-23(4-8-27)13-16-41-20-32(47)26-2-1-15-40-19-26/h1-12,15,18-19,21,32,41,47H,13-14,16-17,20H2,(H2,42,43,44)/t32-/m0/s1
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PC cid
PC sid
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Similars

PubMed
n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human Beta-1 adrenergic receptor using [125I]-iodocyanopindolol as radioligand in CHO cells


Bioorg Med Chem Lett 11: 379-82 (2001)


BindingDB Entry DOI: 10.7270/Q2CR5SNJ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50096775
PNG
(CHEMBL431678 | Cyanoguanidine derivative)
Show SMILES O[C@@H](CNCCc1ccc(NC(Nc2ccc3N(CCc3c2)c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)=NC#N)cc1)c1cccnc1 |w:38.42|
Show InChI InChI=1S/C35H31F3N8O2S/c36-35(37,38)48-29-10-5-24(6-11-29)30-21-49-34(45-30)46-17-14-25-18-28(9-12-31(25)46)44-33(42-22-39)43-27-7-3-23(4-8-27)13-16-41-20-32(47)26-2-1-15-40-19-26/h1-12,15,18-19,21,32,41,47H,13-14,16-17,20H2,(H2,42,43,44)/t32-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 41n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease


Bioorg Med Chem Lett 11: 379-82 (2001)


BindingDB Entry DOI: 10.7270/Q2CR5SNJ
More data for this
Ligand-Target Pair