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SMILES: CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1

InChI Key: InChIKey=MAFMSYWPKNBAHN-UHFFFAOYSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50183795   
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50183795
PNG
(2-(8-(3-(((4-fluorobenzyl)(4-(methylsulfonyl)pheny...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem

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Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood


Bioorg Med Chem Lett 16: 2608-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.043
BindingDB Entry DOI: 10.7270/Q2F18Z9N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50183795
PNG
(2-(8-(3-(((4-fluorobenzyl)(4-(methylsulfonyl)pheny...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4B


Bioorg Med Chem Lett 16: 2608-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.043
BindingDB Entry DOI: 10.7270/Q2F18Z9N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50183795
PNG
(2-(8-(3-(((4-fluorobenzyl)(4-(methylsulfonyl)pheny...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4D


Bioorg Med Chem Lett 16: 2608-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.043
BindingDB Entry DOI: 10.7270/Q2F18Z9N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50183795
PNG
(2-(8-(3-(((4-fluorobenzyl)(4-(methylsulfonyl)pheny...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4A


Bioorg Med Chem Lett 16: 2608-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.043
BindingDB Entry DOI: 10.7270/Q2F18Z9N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Homo sapiens (Human))
BDBM50183795
PNG
(2-(8-(3-(((4-fluorobenzyl)(4-(methylsulfonyl)pheny...)
Show SMILES CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(cc3)S(C)(=O)=O)c2)c2ncccc2c1
Show InChI InChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 9.5n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human GST-PDE4C


Bioorg Med Chem Lett 16: 2608-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.043
BindingDB Entry DOI: 10.7270/Q2F18Z9N
More data for this
Ligand-Target Pair