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BDBM50258762 CHEMBL466035::[4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl isoxazol-3-ylcarbamate

SMILES: CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)Nc2ccon2)cc1

InChI Key: InChIKey=LXNNIFUVBOKDQQ-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 = 50258762   
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))
BDBM50258762
PNG
(CHEMBL466035 | [4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)Nc2ccon2)cc1
Show InChI InChI=1S/C23H25N5O5/c1-3-10-27-18-13-17(24-20(18)21(29)28(11-4-2)23(27)31)16-7-5-15(6-8-16)14-32-22(30)25-19-9-12-33-26-19/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3,(H,25,26,30)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50258762
PNG
(CHEMBL466035 | [4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)Nc2ccon2)cc1
Show InChI InChI=1S/C23H25N5O5/c1-3-10-27-18-13-17(24-20(18)21(29)28(11-4-2)23(27)31)16-7-5-15(6-8-16)14-32-22(30)25-19-9-12-33-26-19/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3,(H,25,26,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
21.9n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair