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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'cAMP-specific 3',5'-cyclic phosphodiesterase 4B' and Ligand = 'BDBM50017295'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50017295
PNG
(CHEMBL3288030)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)ccc3O)c2)C[C@@H](C)N1 |r,wU:37.43,34.36,53.59,1.0,(46.59,-30.6,;45.26,-29.83,;43.94,-30.6,;42.61,-29.83,;41.28,-30.6,;39.95,-29.84,;38.61,-30.62,;37.28,-29.86,;37.27,-28.31,;38.6,-27.53,;38.58,-25.99,;39.91,-25.21,;41.23,-25.98,;42.56,-25.21,;42.55,-23.67,;41.21,-22.91,;39.88,-23.68,;39.93,-28.29,;35.93,-27.55,;34.59,-28.33,;33.26,-27.56,;33.25,-26.02,;34.59,-25.25,;34.59,-23.7,;33.25,-22.93,;31.91,-23.71,;30.57,-22.93,;30.57,-21.38,;29.23,-20.62,;31.91,-20.61,;33.25,-21.38,;34.58,-20.6,;34.57,-19.06,;35.92,-21.37,;37.25,-20.59,;38.59,-21.37,;39.92,-20.6,;39.93,-19.05,;38.59,-18.28,;37.25,-19.06,;41.27,-18.28,;42.61,-19.05,;42.61,-20.6,;43.94,-18.29,;43.93,-16.76,;45.26,-15.99,;45.25,-14.45,;46.6,-16.76,;46.59,-18.29,;45.26,-19.06,;45.26,-20.6,;35.92,-26.01,;42.59,-28.3,;43.93,-27.53,;43.92,-25.99,;45.26,-28.29,)|
Show InChI InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35-,36+
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(RAT)
BDBM50017295
PNG
(CHEMBL3288030)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)ccc3O)c2)C[C@@H](C)N1 |r,wU:37.43,34.36,53.59,1.0,(46.59,-30.6,;45.26,-29.83,;43.94,-30.6,;42.61,-29.83,;41.28,-30.6,;39.95,-29.84,;38.61,-30.62,;37.28,-29.86,;37.27,-28.31,;38.6,-27.53,;38.58,-25.99,;39.91,-25.21,;41.23,-25.98,;42.56,-25.21,;42.55,-23.67,;41.21,-22.91,;39.88,-23.68,;39.93,-28.29,;35.93,-27.55,;34.59,-28.33,;33.26,-27.56,;33.25,-26.02,;34.59,-25.25,;34.59,-23.7,;33.25,-22.93,;31.91,-23.71,;30.57,-22.93,;30.57,-21.38,;29.23,-20.62,;31.91,-20.61,;33.25,-21.38,;34.58,-20.6,;34.57,-19.06,;35.92,-21.37,;37.25,-20.59,;38.59,-21.37,;39.92,-20.6,;39.93,-19.05,;38.59,-18.28,;37.25,-19.06,;41.27,-18.28,;42.61,-19.05,;42.61,-20.6,;43.94,-18.29,;43.93,-16.76,;45.26,-15.99,;45.25,-14.45,;46.6,-16.76,;46.59,-18.29,;45.26,-19.06,;45.26,-20.6,;35.92,-26.01,;42.59,-28.3,;43.93,-27.53,;43.92,-25.99,;45.26,-28.29,)|
Show InChI InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35-,36+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat PDE4B


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017295
PNG
(CHEMBL3288030)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)ccc3O)c2)C[C@@H](C)N1 |r,wU:37.43,34.36,53.59,1.0,(46.59,-30.6,;45.26,-29.83,;43.94,-30.6,;42.61,-29.83,;41.28,-30.6,;39.95,-29.84,;38.61,-30.62,;37.28,-29.86,;37.27,-28.31,;38.6,-27.53,;38.58,-25.99,;39.91,-25.21,;41.23,-25.98,;42.56,-25.21,;42.55,-23.67,;41.21,-22.91,;39.88,-23.68,;39.93,-28.29,;35.93,-27.55,;34.59,-28.33,;33.26,-27.56,;33.25,-26.02,;34.59,-25.25,;34.59,-23.7,;33.25,-22.93,;31.91,-23.71,;30.57,-22.93,;30.57,-21.38,;29.23,-20.62,;31.91,-20.61,;33.25,-21.38,;34.58,-20.6,;34.57,-19.06,;35.92,-21.37,;37.25,-20.59,;38.59,-21.37,;39.92,-20.6,;39.93,-19.05,;38.59,-18.28,;37.25,-19.06,;41.27,-18.28,;42.61,-19.05,;42.61,-20.6,;43.94,-18.29,;43.93,-16.76,;45.26,-15.99,;45.25,-14.45,;46.6,-16.76,;46.59,-18.29,;45.26,-19.06,;45.26,-20.6,;35.92,-26.01,;42.59,-28.3,;43.93,-27.53,;43.92,-25.99,;45.26,-28.29,)|
Show InChI InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35-,36+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B at high-affinity rolipram binding site


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair