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BDBM50085666 (2S,3S,4R,5R)-5-{6-(2,2-Diphenyl-ethylamino)-2-[2-(1H-imidazol-4-yl)-ethylamino]-purin-9-yl}-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide::CHEMBL336608

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12

InChI Key: InChIKey=NANAINBLSKKKCP-YRIIQKNPSA-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 = 50085666   
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 A2


(Homo sapiens (Human))
BDBM50085666
PNG
((2S,3S,4R,5R)-5-{6-(2,2-Diphenyl-ethylamino)-2-[2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12
Show InChI InChI=1S/C31H35N9O4/c1-2-33-29(43)26-24(41)25(42)30(44-26)40-18-37-23-27(38-31(39-28(23)40)34-14-13-21-15-32-17-36-21)35-16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17-18,22,24-26,30,41-42H,2,13-14,16H2,1H3,(H,32,36)(H,33,43)(H2,34,35,38,39)/t24-,25+,26-,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0300n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.


Bioorg Med Chem Lett 10: 403-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00017-2
BindingDB Entry DOI: 10.7270/Q2XK8G2K
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50085666
PNG
((2S,3S,4R,5R)-5-{6-(2,2-Diphenyl-ethylamino)-2-[2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12
Show InChI InChI=1S/C31H35N9O4/c1-2-33-29(43)26-24(41)25(42)30(44-26)40-18-37-23-27(38-31(39-28(23)40)34-14-13-21-15-32-17-36-21)35-16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17-18,22,24-26,30,41-42H,2,13-14,16H2,1H3,(H,32,36)(H,33,43)(H2,34,35,38,39)/t24-,25+,26-,30+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
672n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.


Bioorg Med Chem Lett 10: 403-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00017-2
BindingDB Entry DOI: 10.7270/Q2XK8G2K
More data for this
Ligand-Target Pair