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BDBM50085662 (2S,3S,4R,5R)-5-[6-(2,2-Diphenyl-ethylamino)-2-((1R,2R)-2-hydroxy-cyclopentylamino)-purin-9-yl]-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide::CHEMBL131457

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

InChI Key: InChIKey=KKZXMAPICHTJLL-TVYQEYQBSA-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 = 50085662   
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))
BDBM50085662
PNG
((2S,3S,4R,5R)-5-[6-(2,2-Diphenyl-ethylamino)-2-((1...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N[C@@H]3CCC[C@H]3O)nc12
Show InChI InChI=1S/C31H37N7O5/c1-2-32-29(42)26-24(40)25(41)30(43-26)38-17-34-23-27(36-31(37-28(23)38)35-21-14-9-15-22(21)39)33-16-20(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-22,24-26,30,39-41H,2,9,14-16H2,1H3,(H,32,42)(H2,33,35,36,37)/t21-,22-,24+,25-,26+,30-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.160n/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)
BDBM50085662
PNG
((2S,3S,4R,5R)-5-[6-(2,2-Diphenyl-ethylamino)-2-((1...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N[C@@H]3CCC[C@H]3O)nc12
Show InChI InChI=1S/C31H37N7O5/c1-2-32-29(42)26-24(40)25(41)30(43-26)38-17-34-23-27(36-31(37-28(23)38)35-21-14-9-15-22(21)39)33-16-20(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20-22,24-26,30,39-41H,2,9,14-16H2,1H3,(H,32,42)(H2,33,35,36,37)/t21-,22-,24+,25-,26+,30-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
390n/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