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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50517292'   
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
Adenosine receptor A1


(Mus musculus)		BDBM50517292
PNG
(CHEMBL4470080)
Show SMILES [H][C@]12C[C@@]1(CO)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C21H28ClN5O3/c22-20-25-18(24-13(10-3-1-4-10)11-5-2-6-11)14-19(26-20)27(9-23-14)15-12-7-21(12,8-28)17(30)16(15)29/h9-13,15-17,28-30H,1-8H2,(H,24,25,26)/t12-,15-,16+,17+,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 2.5n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...

J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
BindingDB Entry DOI: 10.7270/Q2TM7FGK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50517292
PNG
(CHEMBL4470080)
Show SMILES [H][C@]12C[C@@]1(CO)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C21H28ClN5O3/c22-20-25-18(24-13(10-3-1-4-10)11-5-2-6-11)14-19(26-20)27(9-23-14)15-12-7-21(12,8-28)17(30)16(15)29/h9-13,15-17,28-30H,1-8H2,(H,24,25,26)/t12-,15-,16+,17+,21+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 9n/an/an/an/an/an/an/an/a



Medical College of Wisconsin

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...

J Med Chem 62: 1502-1522 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01662
BindingDB Entry DOI: 10.7270/Q2TM7FGK
More data for this
Ligand-Target Pair