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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'kellenberger' and Initial = 'jl'   
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 4A


(Homo sapiens (Human))
BDBM336125
PNG
(US9738676, Comparative Compound A)
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)[C@H]2[C@H](SCCOc3cc(ccc3CO)C(=O)Nc3c(Cl)cncc3Cl)C(=O)O[C@]12C)OC |r|
Show InChI InChI=1S/C51H72Cl2N4O15S/c1-11-37-51(8)38(43(47(64)72-51)73-19-18-68-36-21-31(12-13-32(36)25-58)45(62)55-39-33(52)23-54-24-34(39)53)28(4)40(59)26(2)22-50(7,66-10)44(29(5)41(60)30(6)46(63)70-37)71-48-42(61)35(20-27(3)69-48)56(9)49(65)57-14-16-67-17-15-57/h12-13,21,23-24,26-30,35,37-38,41-44,48,58,60-61H,11,14-20,22,25H2,1-10H3,(H,54,55,62)/t26-,27-,28-,29+,30-,35+,37-,38+,41+,42-,43+,44-,48+,50-,51-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
More data for this
Ligand-Target Pair
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 |r|
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
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n/an/a 30n/an/an/an/a7.2n/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))
BDBM336122
PNG
(US9738676, WS2009/106419, Expl. 10)
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(C)=O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC |r|
Show InChI InChI=1S/C61H91Cl2N3O16S/c1-15-47-61(11)49(53(57(73)82-61)83-23-22-66(30-42-43(62)28-64-29-44(42)63)40-21-20-39(31-67)46(25-40)78-41-18-16-17-19-41)34(4)50(69)32(2)26-60(10,75-14)55(81-58-51(70)45(24-33(3)76-58)65(12)38(8)68)35(5)52(36(6)56(72)79-47)80-48-27-59(9,74-13)54(71)37(7)77-48/h20-21,25,28-29,32-37,41,45,47-49,51-55,58,67,70-71H,15-19,22-24,26-27,30-31H2,1-14H3/t32-,33-,34-,35+,36-,37+,45+,47-,48+,49+,51-,52+,53+,54+,55-,58+,59-,60-,61-/m1/s1
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n/an/a 31n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM336127
PNG
(US9738676, Compound of Formula (I-A) according to ...)
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)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC |r|
Show InChI InChI=1S/C56H82Cl2N4O14S/c1-11-44-56(8)45(49(52(68)76-56)77-23-20-62(29-39-40(57)27-59-28-41(39)58)37-17-16-36(30-63)43(25-37)73-38-14-12-13-15-38)33(4)46(64)31(2)26-55(7,70-10)50(34(5)47(65)35(6)51(67)74-44)75-53-48(66)42(24-32(3)72-53)60(9)54(69)61-18-21-71-22-19-61/h16-17,25,27-28,31-35,38,42,44-45,47-50,53,63,65-66H,11-15,18-24,26,29-30H2,1-10H3/t31-,32-,33-,34+,35-,42+,44-,45+,47+,48-,49+,50-,53+,55-,56-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM336126
PNG
(US9738676, Comparative Compound B)
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]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(CO)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC |r|
Show InChI InChI=1S/C64H96Cl2N4O17S/c1-14-49-64(10)51(55(59(76)87-64)88-26-23-70(33-44-45(65)31-67-32-46(44)66)42-20-19-41(34-71)48(28-42)83-43-17-15-16-18-43)37(4)52(72)35(2)29-63(9,79-13)57(86-60-53(73)47(27-36(3)81-60)68(11)61(77)69-21-24-80-25-22-69)38(5)54(39(6)58(75)84-49)85-50-30-62(8,78-12)56(74)40(7)82-50/h19-20,28,31-32,35-40,43,47,49-51,53-57,60,71,73-74H,14-18,21-27,29-30,33-34H2,1-13H3/t35-,36-,37-,38+,39-,40+,47+,49-,50+,51+,53-,54+,55+,56+,57-,60+,62-,63-,64-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM336123
PNG
(US9738676, WS2009/106419, Expl. 15)
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]2[C@H](SCCOc3cc(ccc3CO)C(=O)Nc3c(Cl)cncc3Cl)C(=O)O[C@]12C)OC |r|
Show InChI InChI=1S/C59H86Cl2N4O18S/c1-14-42-59(10)44(49(54(72)83-59)84-22-21-77-41-24-36(15-16-37(41)29-66)52(70)63-45-38(60)27-62-28-39(45)61)32(4)46(67)30(2)25-58(9,75-13)51(82-55-47(68)40(23-31(3)78-55)64(11)56(73)65-17-19-76-20-18-65)33(5)48(34(6)53(71)80-42)81-43-26-57(8,74-12)50(69)35(7)79-43/h15-16,24,27-28,30-35,40,42-44,47-51,55,66,68-69H,14,17-23,25-26,29H2,1-13H3,(H,62,63,70)/t30-,31-,32-,33+,34-,35+,40+,42-,43+,44+,47-,48+,49+,50+,51-,55+,57-,58-,59-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
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 |r|
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
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n/an/a 200n/an/an/an/a7.2n/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 |r|
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
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n/an/a 230n/an/an/an/a7.2n/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))
BDBM336121
PNG
(US9738676, WS2009/106419, Expl. 9)
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]2OC)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C)OC |r|
Show InChI InChI=1S/C53H79Cl2N3O12S/c1-14-42-53(8)43(47(50(62)70-53)71-22-21-58(28-36-37(54)26-56-27-38(36)55)34-19-20-40(63-11)41(24-34)67-35-17-15-16-18-35)31(4)44(59)29(2)25-52(7,65-13)48(32(5)45(60)33(6)49(61)68-42)69-51-46(64-12)39(57(9)10)23-30(3)66-51/h19-20,24,26-27,29-33,35,39,42-43,45-48,51,60H,14-18,21-23,25,28H2,1-13H3/t29-,30-,31-,32+,33-,39+,42-,43+,45+,46-,47+,48-,51+,52-,53-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM136699
PNG
(US8865662, 3 | US9738676, WS2011/018510, Expl. 2)
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 |r|
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
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n/an/a 630n/an/an/an/a7.2n/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 | US9738676, WS2011/018510, Expl. 2)
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 |r|
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
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n/an/a 876n/an/an/an/an/an/a



BASILEA PHARMACEUTICA AG

US Patent


Assay Description
PDEs specifically hydrolyze cAMP and/or cGMP and release the product AMP and/or GMP. The potency of PDE inhibition by test compounds is determined wi...


US Patent US9738676 (2017)


BindingDB Entry DOI: 10.7270/Q2Z60R65
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 |r|
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
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Similars

US Patent
n/an/a 880n/an/an/an/a7.2n/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