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BDBM14779 Pyrazole carboxylic ester 2::ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

SMILES: CCOC(=O)c1c(C)n[nH]c1C

InChI Key: InChIKey=BCKARVLFIJPHQU-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 = 14779   
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 Type 4 (PDE4B)


(Homo sapiens (Human))
BDBM14779
PNG
(Pyrazole carboxylic ester 2 | ethyl 3,5-dimethyl-1...)
Show SMILES CCOC(=O)c1c(C)n[nH]c1C
Show InChI InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
PDB
MMDB

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PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 6.00E+4n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Nat Biotechnol 23: 201-7 (2005)


Article DOI: 10.1038/nbt1059
BindingDB Entry DOI: 10.7270/Q21N7ZCN
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14779
PNG
(Pyrazole carboxylic ester 2 | ethyl 3,5-dimethyl-1...)
Show SMILES CCOC(=O)c1c(C)n[nH]c1C
Show InChI InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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PDB
Article
PubMed
n/an/a 8.20E+4n/an/an/an/an/an/a



IOTA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D catalytic domain using [3H]-cAMP as substrate after 30 mins by scintillation counting method


J Med Chem 61: 1415-1424 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase Type 4 (PDE4D)


(Homo sapiens (Human))
BDBM14779
PNG
(Pyrazole carboxylic ester 2 | ethyl 3,5-dimethyl-1...)
Show SMILES CCOC(=O)c1c(C)n[nH]c1C
Show InChI InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
PDB
MMDB

B.MOAD
GoogleScholar
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 8.20E+4n/an/an/an/an/an/a



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Nat Biotechnol 23: 201-7 (2005)


Article DOI: 10.1038/nbt1059
BindingDB Entry DOI: 10.7270/Q21N7ZCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)