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BDBM50199714 CHEMBL3922564

SMILES: CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(cc2)C(O)=O)c1=O

InChI Key: InChIKey=HAISKEJFQSPYKC-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches 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 3 hits for monomerid = 50199714   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50199714
PNG
(CHEMBL3922564)
Show SMILES CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(cc2)C(O)=O)c1=O
Show InChI InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Henan University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition by UV-spectrophotometric analysis


Eur J Med Chem 122: 17-26 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.022
BindingDB Entry DOI: 10.7270/Q2QZ2CX6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50199714
PNG
(CHEMBL3922564)
Show SMILES CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(cc2)C(O)=O)c1=O
Show InChI InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 9.20n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B1 assessed as reduction in [3H]cAMP hydrolysis to [3H]AMP incubated for 60 mins by PDE-SPA assay


J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Equus caballus (Horse))
BDBM50199714
PNG
(CHEMBL3922564)
Show SMILES CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(cc2)C(O)=O)c1=O
Show InChI InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Henan University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition by UV-spectrophotometric analysis


Eur J Med Chem 122: 17-26 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.022
BindingDB Entry DOI: 10.7270/Q2QZ2CX6
More data for this
Ligand-Target Pair