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BDBM50253307 (2-amino-4-((4-(pyridin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone::CHEMBL495121

SMILES: Nc1scc(CN2CCN(CC2)c2ccccn2)c1C(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=LRNXGDCNTQAXDV-UHFFFAOYSA-N

Data: 2 Kd

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50253307   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (human))
BDBM50253307
PNG
((2-amino-4-((4-(pyridin-2-yl)piperazin-1-yl)methyl...)
Show SMILES Nc1scc(CN2CCN(CC2)c2ccccn2)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-3-1-2-8-24-18/h1-8,14H,9-13,23H2
PDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/a 1.20n/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))
BDBM50253307
PNG
((2-amino-4-((4-(pyridin-2-yl)piperazin-1-yl)methyl...)
Show SMILES Nc1scc(CN2CCN(CC2)c2ccccn2)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-3-1-2-8-24-18/h1-8,14H,9-13,23H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 1.70n/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