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BDBM50350207 CHEMBL1814776

SMILES: Nc1ncnc2n(cc(C#C)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Key: InChIKey=ANCWCJFYCNNXDR-QYVSTXNMSA-N

Data: 2 IC50

PDB links: 2 PDB IDs match this monomer.

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 = 50350207   
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 kinase


(Homo sapiens)
BDBM50350207
PNG
(CHEMBL1814776)
Show SMILES Nc1ncnc2n(cc(C#C)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H14N4O4/c1-2-6-3-17(12-8(6)11(14)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h1,3,5,7,9-10,13,18-20H,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
PDB
MMDB

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CHEMBL
PC cid
PC sid
PDB
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Similars

PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human ADK using [3H]-adenosine by scintillation counting


J Med Chem 54: 5498-507 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens)
BDBM50350207
PNG
(CHEMBL1814776)
Show SMILES Nc1ncnc2n(cc(C#C)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H14N4O4/c1-2-6-3-17(12-8(6)11(14)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h1,3,5,7,9-10,13,18-20H,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method


J Med Chem 57: 8268-79 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)