BindingDB logo
myBDB logout

BDBM50027176 2-Acetoxy-Benzoic Acid::3-Isobutyl-Methylxanthine::CHEBI:34795::ISOBUTYLMETHYLXANTHINE

SMILES: CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O

InChI Key: InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N

Data: 1 KI  1 IC50

PDB links: 18 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 = 50027176   
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
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human phosphodiesterase 7


J Med Chem 48: 3449-62 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium channel (Type L)


(HUMAN)
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 4.66E+5n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...


J Appl Toxicol 32: 858-66 (2012)

More data for this
Ligand-Target Pair