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BDBM50003222 CHEMBL440418

SMILES: Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2nc3cc(Cl)ccc3s2)cc1

InChI Key: InChIKey=VLZIHWVFTXOQPO-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 50003222   
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 A2b


(Homo sapiens (Human))
BDBM50003222
PNG
(CHEMBL440418)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2nc3cc(Cl)ccc3s2)cc1
Show InChI InChI=1S/C27H25ClN6O4S/c1-31-21-14-19(29-24(21)25(36)32(2)27(31)37)16-3-6-18(7-4-16)38-15-23(35)33-9-11-34(12-10-33)26-30-20-13-17(28)5-8-22(20)39-26/h3-8,13-14,29H,9-12,15H2,1-2H3
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.60n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50003222
PNG
(CHEMBL440418)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2nc3cc(Cl)ccc3s2)cc1
Show InChI InChI=1S/C27H25ClN6O4S/c1-31-21-14-19(29-24(21)25(36)32(2)27(31)37)16-3-6-18(7-4-16)38-15-23(35)33-9-11-34(12-10-33)26-30-20-13-17(28)5-8-22(20)39-26/h3-8,13-14,29H,9-12,15H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
182n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair