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: 5 IC50

PDB links: 1 PDB ID matches this monomer. 6 PDB IDs contain this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 5 hits for monomerid = 14779   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Phosphodiesterase Type 4 (PDE4B) (Homo sapiens (Human))	BDBM14779 (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 DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	7.5	30
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
Phosphodiesterase Type 4 (PDE4D) (Homo sapiens (Human))	BDBM14779 (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 AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM14779 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate...				J Med Chem 59: 7029-65 (2016) Article DOI: 10.1021/acs.jmedchem.5b01813
					More data for this Ligand-Target Pair				3D Structure (crystal)
3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM14779 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate...				J Med Chem 59: 7029-65 (2016) Article DOI: 10.1021/acs.jmedchem.5b01813
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM14779 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/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 BindingDB Entry DOI: 10.7270/Q2GX4DZ9
					More data for this Ligand-Target Pair				3D Structure (crystal)