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Compile Data Set for Download or QSAR

Found 2284 hits with Last Name = 'lachapelle' and Initial = 'ea'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM223332
PNG
(US9315520, 19 | US9605007, Example 19 | US9744173,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(24)13-4-3-12(25-2)6-20-13/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50452875
PNG
(CHEMBL4212046)
Show SMILES COc1cccc(NC(=O)c2cnc(s2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n1
Show InChI InChI=1S/C18H21N5O3S2/c1-10-6-11-8-27-17(19)23-18(11,9-26-10)16-20-7-12(28-16)15(24)22-13-4-3-5-14(21-13)25-2/h3-5,7,10-11H,6,8-9H2,1-2H3,(H2,19,23)(H,21,22,24)/t10-,11-,18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50452884
PNG
(CHEMBL4217023)
Show SMILES COc1ccc(cc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C19H22N4O3S2/c1-11-7-13-8-28-18(20)23-19(13,10-26-11)17-22-15(9-27-17)21-16(24)12-3-5-14(25-2)6-4-12/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,20,23)(H,21,24)/t11-,13-,19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50452883
PNG
(CHEMBL4203860)
Show SMILES COc1cccc(NC(=O)c2cnc(s2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)c1
Show InChI InChI=1S/C19H22N4O3S2/c1-11-6-12-9-27-18(20)23-19(12,10-26-11)17-21-8-15(28-17)16(24)22-13-4-3-5-14(7-13)25-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/t11-,12-,19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4A (PDE4)


(Homo sapiens (Human))
BDBM285634
PNG
(3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...)
Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
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n/an/a<0.488n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285634
PNG
(3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...)
Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
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n/an/a<0.488n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A Isoform 4


(Homo sapiens (Human))
BDBM285634
PNG
(3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...)
Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
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n/an/a<0.488n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a<0.540n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50452874
PNG
(CHEMBL4217620)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312938
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1
Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285598
PNG
(3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F
Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1
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n/an/a<0.669n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
Phosphodiesterase 4A (PDE4)


(Homo sapiens (Human))
BDBM285598
PNG
(3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F
Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1
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n/an/a<0.669n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A Isoform 4


(Homo sapiens (Human))
BDBM285598
PNG
(3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F
Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1
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n/an/a<0.669n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312935
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(CF)n2)cs1
Show InChI InChI=1S/C16H18FN5O3S2/c1-8-2-9-5-27-15(18)22-16(9,7-25-8)14-21-11(6-26-14)20-13(23)10-4-24-12(3-17)19-10/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,22)(H,20,23)/t8-,9-,16-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...


US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312938
PNG
(N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1
Show InChI InChI=1S/C16H18F2N6O2S2/c1-8-4-9-5-28-15(19)22-16(9,7-26-8)13-21-11(6-27-13)20-12(25)10-2-3-24(23-10)14(17)18/h2-3,6,8-9,14H,4-5,7H2,1H3,(H2,19,22)(H,20,25)/t8-,9-,16-/m0/s1
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Pfizer Inc

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...


US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50452874
PNG
(CHEMBL4217620)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase (PDE4A3) (2-825)


(Homo sapiens (Human))
BDBM457828
PNG
(US10738063, Example 58)
Show SMILES Cc1cc(Cl)c(F)cc1-c1c2OCC(F)(F)Cn2nc1C(=O)NC1CC1
Show InChI InChI=1S/C17H15ClF3N3O2/c1-8-4-11(18)12(19)5-10(8)13-14(15(25)22-9-2-3-9)23-24-6-17(20,21)7-26-16(13)24/h4-5,9H,2-3,6-7H2,1H3,(H,22,25)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10738063 (2020)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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Pfizer Inc

US Patent


Assay Description
The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 c...


US Patent US9315520 (2016)


BindingDB Entry DOI: 10.7270/Q20000Z5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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Pfizer Inc

US Patent


Assay Description
The BACE1 and BACE2 binding assays measured beta-site amyloid precursor protein-cleaving enzyme (BACE) binding as a decrease in the counts of radioli...


US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1
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US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...


US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A isoform 3


(Homo sapiens (Human))
BDBM399979
PNG
(US10323042, Example 58)
Show SMILES Fc1cc(-c2c3OCC(F)(F)Cn3nc2C(=O)NC2CC2)c(F)cc1Cl
Show InChI InChI=1S/C16H12ClF4N3O2/c17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h3-4,7H,1-2,5-6H2,(H,22,25)
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Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10323042 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26RH
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285537
PNG
(3-(4-chloro-3-fluoro-phenyl)-N-cyclopropyl-imidazo...)
Show SMILES Fc1cc(ccc1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12ClFN4O/c17-11-6-3-9(8-12(11)18)15-14(16(23)20-10-4-5-10)21-13-2-1-7-19-22(13)15/h1-3,6-8,10H,4-5H2,(H,20,23)
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US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
Phosphodiesterase 4A (PDE4)


(Homo sapiens (Human))
BDBM285537
PNG
(3-(4-chloro-3-fluoro-phenyl)-N-cyclopropyl-imidazo...)
Show SMILES Fc1cc(ccc1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12ClFN4O/c17-11-6-3-9(8-12(11)18)15-14(16(23)20-10-4-5-10)21-13-2-1-7-19-22(13)15/h1-3,6-8,10H,4-5H2,(H,20,23)
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US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A Isoform 4


(Homo sapiens (Human))
BDBM285537
PNG
(3-(4-chloro-3-fluoro-phenyl)-N-cyclopropyl-imidazo...)
Show SMILES Fc1cc(ccc1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12ClFN4O/c17-11-6-3-9(8-12(11)18)15-14(16(23)20-10-4-5-10)21-13-2-1-7-19-22(13)15/h1-3,6-8,10H,4-5H2,(H,20,23)
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Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285634
PNG
(3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...)
Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
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US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM285634
PNG
(3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...)
Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
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US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
Phosphodiesterase 4B (PDE4B)


(Homo sapiens (Human))
BDBM285634
PNG
(3-(4-chloro-3,5-difluoro-phenyl)-N-cyclopropyl-imi...)
Show SMILES Fc1cc(cc(F)c1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
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US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM285538
PNG
(N-cyclopropyl-3-(3,4-di-chlorophenyl)imidazo[1,2-b...)
Show SMILES Clc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12Cl2N4O/c17-11-6-3-9(8-12(11)18)15-14(16(23)20-10-4-5-10)21-13-2-1-7-19-22(13)15/h1-3,6-8,10H,4-5H2,(H,20,23)
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US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285538
PNG
(N-cyclopropyl-3-(3,4-di-chlorophenyl)imidazo[1,2-b...)
Show SMILES Clc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12Cl2N4O/c17-11-6-3-9(8-12(11)18)15-14(16(23)20-10-4-5-10)21-13-2-1-7-19-22(13)15/h1-3,6-8,10H,4-5H2,(H,20,23)
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US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
Phosphodiesterase 4B (PDE4B)


(Homo sapiens (Human))
BDBM285538
PNG
(N-cyclopropyl-3-(3,4-di-chlorophenyl)imidazo[1,2-b...)
Show SMILES Clc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)NC1CC1
Show InChI InChI=1S/C16H12Cl2N4O/c17-11-6-3-9(8-12(11)18)15-14(16(23)20-10-4-5-10)21-13-2-1-7-19-22(13)15/h1-3,6-8,10H,4-5H2,(H,20,23)
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US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A isoform 3


(Homo sapiens (Human))
BDBM399978
PNG
(US10323042, Example 57 | US10738063, Example 57)
Show SMILES Cc1cc(Cl)c(F)cc1-c1c(nn2C[C@H](F)COc12)C(=O)NC1CC1
Show InChI InChI=1S/C17H16ClF2N3O2/c1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,24)/t9-/m0/s1
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US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10323042 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26RH
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase (PDE4A3) (2-825)


(Homo sapiens (Human))
BDBM399978
PNG
(US10323042, Example 57 | US10738063, Example 57)
Show SMILES Cc1cc(Cl)c(F)cc1-c1c(nn2C[C@H](F)COc12)C(=O)NC1CC1
Show InChI InChI=1S/C17H16ClF2N3O2/c1-8-4-12(18)13(20)5-11(8)14-15(16(24)21-10-2-3-10)22-23-6-9(19)7-25-17(14)23/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,24)/t9-/m0/s1
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US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10738063 (2020)

More data for this
Ligand-Target Pair
Phosphodiesterase 4B (PDE4B)


(Homo sapiens (Human))
BDBM285534
PNG
(3-(4-Chloro-3-fluorophenyl)-N-(1-methyl-1H-pyrazol...)
Show SMILES Cn1cc(NC(=O)c2nc3cccnn3c2-c2ccc(Cl)c(F)c2)cn1
Show InChI InChI=1S/C17H12ClFN6O/c1-24-9-11(8-21-24)22-17(26)15-16(10-4-5-12(18)13(19)7-10)25-14(23-15)3-2-6-20-25/h2-9H,1H3,(H,22,26)
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US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM285534
PNG
(3-(4-Chloro-3-fluorophenyl)-N-(1-methyl-1H-pyrazol...)
Show SMILES Cn1cc(NC(=O)c2nc3cccnn3c2-c2ccc(Cl)c(F)c2)cn1
Show InChI InChI=1S/C17H12ClFN6O/c1-24-9-11(8-21-24)22-17(26)15-16(10-4-5-12(18)13(19)7-10)25-14(23-15)3-2-6-20-25/h2-9H,1H3,(H,22,26)
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US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285534
PNG
(3-(4-Chloro-3-fluorophenyl)-N-(1-methyl-1H-pyrazol...)
Show SMILES Cn1cc(NC(=O)c2nc3cccnn3c2-c2ccc(Cl)c(F)c2)cn1
Show InChI InChI=1S/C17H12ClFN6O/c1-24-9-11(8-21-24)22-17(26)15-16(10-4-5-12(18)13(19)7-10)25-14(23-15)3-2-6-20-25/h2-9H,1H3,(H,22,26)
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US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285572
PNG
(3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES F[C@H]1C[C@H]1NC(=O)c1nc2cccnn2c1-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C16H11ClF2N4O/c17-9-4-3-8(6-10(9)18)15-14(16(24)21-12-7-11(12)19)22-13-2-1-5-20-23(13)15/h1-6,11-12H,7H2,(H,21,24)/t11-,12+/m0/s1
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US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM285572
PNG
(3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES F[C@H]1C[C@H]1NC(=O)c1nc2cccnn2c1-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C16H11ClF2N4O/c17-9-4-3-8(6-10(9)18)15-14(16(24)21-12-7-11(12)19)22-13-2-1-5-20-23(13)15/h1-6,11-12H,7H2,(H,21,24)/t11-,12+/m0/s1
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Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
Phosphodiesterase 4B (PDE4B)


(Homo sapiens (Human))
BDBM285572
PNG
(3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES F[C@H]1C[C@H]1NC(=O)c1nc2cccnn2c1-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C16H11ClF2N4O/c17-9-4-3-8(6-10(9)18)15-14(16(24)21-12-7-11(12)19)22-13-2-1-5-20-23(13)15/h1-6,11-12H,7H2,(H,21,24)/t11-,12+/m0/s1
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US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223381
PNG
(US9315520, 96 | US9605007, Example 96 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1
Show InChI InChI=1S/C17H20F2N6O2S2/c1-8-4-25(15(18)19)24-12(8)13(26)21-11-6-28-14(22-11)17-7-27-9(2)3-10(17)5-29-16(20)23-17/h4,6,9-10,15H,3,5,7H2,1-2H3,(H2,20,23)(H,21,26)/t9-,10-,17-/m0/s1
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US Patent
n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...


US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223381
PNG
(US9315520, 96 | US9605007, Example 96 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1
Show InChI InChI=1S/C17H20F2N6O2S2/c1-8-4-25(15(18)19)24-12(8)13(26)21-11-6-28-14(22-11)17-7-27-9(2)3-10(17)5-29-16(20)23-17/h4,6,9-10,15H,3,5,7H2,1-2H3,(H2,20,23)(H,21,26)/t9-,10-,17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...


US Patent US9744173 (2017)


BindingDB Entry DOI: 10.7270/Q2K076CZ
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM285598
PNG
(3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F
Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1
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US Patent
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Pfizer Inc.

US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10669279 (2020)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM223381
PNG
(US9315520, 96 | US9605007, Example 96 | US9744173,...)
Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1
Show InChI InChI=1S/C17H20F2N6O2S2/c1-8-4-25(15(18)19)24-12(8)13(26)21-11-6-28-14(22-11)17-7-27-9(2)3-10(17)5-29-16(20)23-17/h4,6,9-10,15H,3,5,7H2,1-2H3,(H2,20,23)(H,21,26)/t9-,10-,17-/m0/s1
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US Patent
n/an/a 2n/an/an/an/a4.537



Pfizer Inc

US Patent


Assay Description
The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 c...


US Patent US9315520 (2016)


BindingDB Entry DOI: 10.7270/Q20000Z5
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C isoform 1


(Homo sapiens (Human))
BDBM285598
PNG
(3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F
Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10077269 (2018)


BindingDB Entry DOI: 10.7270/Q2P84DX5
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase (PDE4A3) (2-825)


(Homo sapiens (Human))
BDBM399927
PNG
((6S)-3-(4-Chloro-2,5-difluorophenyl)-N-cyclopropyl...)
Show SMILES F[C@@H]1COc2c(c(nn2C1)C(=O)NC1CC1)-c1cc(F)c(Cl)cc1F
Show InChI InChI=1S/C16H13ClF3N3O2/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23/h3-4,7-8H,1-2,5-6H2,(H,21,24)/t7-/m0/s1
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US Patent
n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Human PDE4A3 coding sequence (amino acids 2 to 825 from the sequence with accession number NP_001104779) was cloned into the baculovirus expression v...


US Patent US10738063 (2020)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C isoform 1


(Homo sapiens (Human))
BDBM285598
PNG
(3-(3-chloro-4-methylphenyl)-N-[(1R,2S)-2-fluorocyc...)
Show SMILES Cc1ccc(cc1Cl)-c1c(nc2cccnn12)C(=O)N[C@@H]1C[C@@H]1F
Show InChI InChI=1S/C17H14ClFN4O/c1-9-4-5-10(7-11(9)18)16-15(17(24)21-13-8-12(13)19)22-14-3-2-6-20-23(14)16/h2-7,12-13H,8H2,1H3,(H,21,24)/t12-,13+/m0/s1
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Pfizer Inc

US Patent




US Patent US9598421 (2017)


BindingDB Entry DOI: 10.7270/Q2K939KG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A isoform 3


(Homo sapiens (Human))
BDBM399927
PNG
((6S)-3-(4-Chloro-2,5-difluorophenyl)-N-cyclopropyl...)
Show SMILES F[C@@H]1COc2c(c(nn2C1)C(=O)NC1CC1)-c1cc(F)c(Cl)cc1F
Show InChI InChI=1S/C16H13ClF3N3O2/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23/h3-4,7-8H,1-2,5-6H2,(H,21,24)/t7-/m0/s1
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US Patent
n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

US Patent


Assay Description
The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...


US Patent US10323042 (2019)


BindingDB Entry DOI: 10.7270/Q2NP26RH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a<2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
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