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BDBM50018508 CHEMBL3290658

SMILES: Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O

InChI Key: InChIKey=GEHUFAQVCZCTPT-RSJBORMNNA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50018508   
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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50018508
PNG
(CHEMBL3290658)
Show SMILES Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1/C11H13ClN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/s2
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50018508
PNG
(CHEMBL3290658)
Show SMILES Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1/C11H13ClN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair