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Compile Data Set for Download or QSAR

Found 5 hits from Basilea Pharmaceutica AG   
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 4A


(Homo sapiens (human))
BDBM136701
PNG
(US8865662, 4)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)N2CCOCC2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cc(ccc3OC)C(=O)Nc3c(Cl)cncc3Cl)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C51H73Cl2N5O15/c1-12-38-51(8)43(58(49(65)73-51)16-13-19-69-37-23-32(14-15-36(37)66-10)45(62)55-39-33(52)25-54-26-34(39)53)29(4)40(59)27(2)24-50(7,67-11)44(30(5)41(60)31(6)46(63)71-38)72-47-42(61)35(22-28(3)70-47)56(9)48(64)57-17-20-68-21-18-57/h14-15,23,25-31,35,38,41-44,47,60-61H,12-13,16-22,24H2,1-11H3,(H,54,55,62)/t27-,28-,29+,30+,31-,35+,38-,41+,42-,43?,44-,47+,50-,51-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 30n/an/an/an/an/an/a



Basilea Pharmaceutica AG

US Patent


Assay Description
PDE4 specifically hydrolyzes cAMP and releases the product AMP. The potency of PDE inhibition by said agents is determined in an in vitro enzymatic a...


US Patent US8865662 (2014)


BindingDB Entry DOI: 10.7270/Q22R3QCK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (human))
BDBM136700
PNG
(US8865662, 5)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN2CCOCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)CN(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cc(ccc3OC)C(=O)Nc3c(Cl)cncc3Cl)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C56H82Cl2N6O16/c1-14-42-56(8)49(64(54(71)80-56)18-15-21-75-41-25-36(16-17-40(41)72-12)51(69)60-45-37(57)27-59-28-38(45)58)33(4)46(67)31(2)26-55(7,73-13)50(79-53-47(68)39(24-32(3)76-53)62(11)43(65)29-61(9)10)34(5)48(35(6)52(70)77-42)78-44(66)30-63-19-22-74-23-20-63/h16-17,25,27-28,31-35,39,42,47-50,53,68H,14-15,18-24,26,29-30H2,1-13H3,(H,59,60,69)/t31-,32-,33+,34+,35-,39+,42-,47-,48+,49?,50-,53+,55-,56-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 200n/an/an/an/an/an/a



Basilea Pharmaceutica AG

US Patent


Assay Description
PDE4 specifically hydrolyzes cAMP and releases the product AMP. The potency of PDE inhibition by said agents is determined in an in vitro enzymatic a...


US Patent US8865662 (2014)


BindingDB Entry DOI: 10.7270/Q22R3QCK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (human))
BDBM136697
PNG
(US8865662, 1)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)N2CCOCC2)[C@@](C)(CCC[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C66H101Cl2N5O17/c1-15-52-66(10)57(73(63(79)90-66)27-19-26-72(37-46-47(67)35-69-36-48(46)68)44-23-24-50(80-12)51(33-44)86-45-21-16-17-22-45)40(4)54(74)38(2)20-18-25-64(8,81-13)59(89-61-55(75)49(32-39(3)84-61)70(11)62(78)71-28-30-83-31-29-71)41(5)56(42(6)60(77)87-52)88-53-34-65(9,82-14)58(76)43(7)85-53/h23-24,33,35-36,38-43,45,49,52-53,55-59,61,75-76H,15-22,25-32,34,37H2,1-14H3/t38-,39-,40+,41+,42-,43+,49+,52-,53+,55-,56+,57-,58+,59-,61+,64-,65-,66-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 230n/an/an/an/an/an/a



Basilea Pharmaceutica AG

US Patent


Assay Description
PDE4 specifically hydrolyzes cAMP and releases the product AMP. The potency of PDE inhibition by said agents is determined in an in vitro enzymatic a...


US Patent US8865662 (2014)


BindingDB Entry DOI: 10.7270/Q22R3QCK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (human))
BDBM136699
PNG
(US8865662, 3)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)N2CCOCC2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3cc(ccc3OC)C(=O)Nc3c(Cl)cncc3Cl)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C59H87Cl2N5O18/c1-15-43-59(10)49(66(56(73)84-59)19-16-22-78-42-26-37(17-18-41(42)74-12)52(70)63-45-38(60)29-62-30-39(45)61)33(4)46(67)31(2)27-58(9,76-14)51(83-54-47(68)40(25-32(3)79-54)64(11)55(72)65-20-23-77-24-21-65)34(5)48(35(6)53(71)81-43)82-44-28-57(8,75-13)50(69)36(7)80-44/h17-18,26,29-36,40,43-44,47-51,54,68-69H,15-16,19-25,27-28H2,1-14H3,(H,62,63,70)/t31-,32-,33+,34+,35-,36+,40+,43-,44+,47-,48+,49-,50+,51-,54+,57-,58-,59-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 630n/an/an/an/an/an/a



Basilea Pharmaceutica AG

US Patent


Assay Description
PDE4 specifically hydrolyzes cAMP and releases the product AMP. The potency of PDE inhibition by said agents is determined in an in vitro enzymatic a...


US Patent US8865662 (2014)


BindingDB Entry DOI: 10.7270/Q22R3QCK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (human))
BDBM136698
PNG
(US8865662, 2)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(=O)N2CCOCC2)[C@@](C)(CCC[C@@H](C)C(=O)[C@H](C)C2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C58H87Cl2N5O14/c1-12-47-58(8)51(65(56(71)79-58)24-16-23-64(33-41-42(59)31-61-32-43(41)60)39-20-21-45(72-10)46(30-39)76-40-18-13-14-19-40)36(4)48(66)34(2)17-15-22-57(7,73-11)52(37(5)49(67)38(6)53(69)77-47)78-54-50(68)44(29-35(3)75-54)62(9)55(70)63-25-27-74-28-26-63/h20-21,30-32,34-38,40,44,47,49-52,54,67-68H,12-19,22-29,33H2,1-11H3/t34-,35-,36+,37+,38-,44+,47-,49+,50-,51?,52-,54+,57-,58-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 880n/an/an/an/an/an/a



Basilea Pharmaceutica AG

US Patent


Assay Description
PDE4 specifically hydrolyzes cAMP and releases the product AMP. The potency of PDE inhibition by said agents is determined in an in vitro enzymatic a...


US Patent US8865662 (2014)


BindingDB Entry DOI: 10.7270/Q22R3QCK
More data for this
Ligand-Target Pair