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BDBM50108681 CHEMBL3596516

SMILES: COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnc(C)s4)nn3c(N)nc12

InChI Key: InChIKey=OVMXDDOSKRBABS-STGVRZAANA-N

Data: 2 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50108681   
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 A2a


(Homo sapiens (Human))
BDBM50108681
PNG
(CHEMBL3596516)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(17-9-22-13(2)30-17)8-7-26(12)11-16-23-19-14-5-4-6-15(29-3)18(14)24-20(21)28(19)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
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MMDB

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PC cid
PC sid
UniChem
PubMed
6.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50108681
PNG
(CHEMBL3596516)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(17-9-22-13(2)30-17)8-7-26(12)11-16-23-19-14-5-4-6-15(29-3)18(14)24-20(21)28(19)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
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4.29E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A1 receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50108681
PNG
(CHEMBL3596516)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(17-9-22-13(2)30-17)8-7-26(12)11-16-23-19-14-5-4-6-15(29-3)18(14)24-20(21)28(19)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 1.79E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [35S]MK499 binding to human ERG channel


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair