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BDBM50211094 CHEMBL3950142

SMILES: Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1

InChI Key: InChIKey=QZEPJEUDQPCBBQ-UHFFFAOYSA-N

Data: 3 KI  3 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 6 hits for monomerid = 50211094   
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))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
PDB
MMDB

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Article
PubMed
22n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
More data for this
Ligand-Target Pair
Adenosine receptors; A2b & A3


(Homo sapiens (human))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
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PubMed
37n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting meth...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
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45n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
PDB
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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measu...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 29n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins i...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50211094
PNG
(CHEMBL3950142)
Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1
Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins i...


J Med Chem 59: 10564-10576 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01068
More data for this
Ligand-Target Pair