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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 = 'BDBM50253888'   
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


(Homo sapiens (human))
BDBM50253888
PNG
((2-amino-4-((4-cyclohexylpiperazin-1-yl)methyl)thi...)
Show SMILES Nc1scc(CN2CCN(CC2)C2CCCCC2)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H28ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28-22(20)24)14-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h6-9,15,19H,1-5,10-14,24H2
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Article
PubMed
n/an/an/a 1.10n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells


J Med Chem 51: 5875-9 (2008)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50253888
PNG
((2-amino-4-((4-cyclohexylpiperazin-1-yl)methyl)thi...)
Show SMILES Nc1scc(CN2CCN(CC2)C2CCCCC2)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H28ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28-22(20)24)14-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h6-9,15,19H,1-5,10-14,24H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 1.90n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells


J Med Chem 51: 5875-9 (2008)

More data for this
Ligand-Target Pair