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Compile Data Set for Download or QSAR

Found 2631 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/IC50
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 |r,c:29|
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 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)n1 |r,c:5|
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 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1nc(NC(=O)c2ccc(OC)cc2)cs1 |r,c:5|
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 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ncc(s1)C(=O)Nc1cccc(OC)c1 |r,c:5|
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577094
PNG
((7S)-10-(4-Chlorophenyl)-8-cyclopropyl-7-methyl-7,...)
Show SMILES C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C(=O)N1C1CC1 |r|
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n/an/a<0.300n/an/an/an/an/an/a


TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577172
PNG
(10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-3,4,7,8...)
Show SMILES Fc1cc(ccc1Cl)-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12
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TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
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 |r|
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577135
PNG
(8-Cyclopropyl-10-(3,4,5-trifluorophenyl)-7,8-dihyd...)
Show SMILES Fc1cc(cc(F)c1F)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577077
PNG
(10-(4-Chlorophenyl)-8-cyclopropyl-7,8-dihydropyrid...)
Show SMILES Clc1ccc(cc1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577126
PNG
(10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-7,8-dih...)
Show SMILES Fc1cc(ccc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(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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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
Isoform 4 of cAMP-specific 3',5'-cyclic phosphodiesterase 4A (RD1)


(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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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 4A


(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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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)


BindingDB Entry DOI: 10.7270/Q2765JC9
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577094
PNG
((7S)-10-(4-Chlorophenyl)-8-cyclopropyl-7-methyl-7,...)
Show SMILES C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C(=O)N1C1CC1 |r|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
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 |r|
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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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577172
PNG
(10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-3,4,7,8...)
Show SMILES Fc1cc(ccc1Cl)-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C [2-712]


()		BDBM577094
PNG
((7S)-10-(4-Chlorophenyl)-8-cyclopropyl-7-methyl-7,...)
Show SMILES C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C(=O)N1C1CC1 |r|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
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 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)|
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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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 |c:7|
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577128
PNG
(2-Chloro-5-(8-cyclopropyl-9-oxo-6,7,8,9-tetrahydro...)
Show SMILES Clc1ccc(cc1C#N)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(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 |r|
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


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


(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 |r|
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


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)


BindingDB Entry DOI: 10.7270/Q2765JC9
More data for this
Ligand-Target Pair
Isoform 4 of cAMP-specific 3',5'-cyclic phosphodiesterase 4A (RD1)


(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 |r|
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


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 4B [122-736]


(Homo sapiens (Human))		BDBM577135
PNG
(8-Cyclopropyl-10-(3,4,5-trifluorophenyl)-7,8-dihyd...)
Show SMILES Fc1cc(cc(F)c1F)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577130
PNG
(10-(3-Chloro-4-fluorophenyl)-8-cyclopropyl-7,8-dih...)
Show SMILES Fc1ccc(cc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577126
PNG
(10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-7,8-dih...)
Show SMILES Fc1cc(ccc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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BindingDB Entry DOI: 10.7270/Q2XW4P16
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 |c:7|
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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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577143
PNG
(10-(3-Chlorophenyl)-8-cyclopropyl-7,8-dihydropyrid...)
Show SMILES Clc1cccc(c1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577079
PNG
(4-(8-Cyclopropyl-9-oxo-6,7,8,9-tetrahydropyrido[2&...)
Show SMILES Fc1cc(ccc1C#N)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577173
PNG
(10-(4-Chloro-2,5-difluorophenyl)-8-cyclopropyl-3,4...)
Show SMILES Fc1cc(-c2c3OCCCc3n3CCN(C4CC4)C(=O)c23)c(F)cc1Cl |(3.02,2.67,;1.51,2.35,;1.04,.89,;-.47,.57,;-.94,-.9,;-2.41,-1.38,;-3.74,-.61,;-5.08,-1.38,;-5.08,-2.92,;-3.74,-3.69,;-2.41,-2.92,;-.94,-3.39,;-.32,-4.8,;1.21,-4.96,;2.12,-3.71,;3.65,-3.87,;4.87,-4.82,;5.08,-3.29,;1.49,-2.31,;2.4,-1.06,;-.04,-2.15,;-1.5,1.71,;-3,1.39,;-1.02,3.17,;.48,3.49,;.96,4.96,)|
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BindingDB Entry DOI: 10.7270/Q2XW4P16
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 |r|
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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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 |c:7|
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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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 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)|
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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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 4A [2-825]


(Homo sapiens (Human))		BDBM577128
PNG
(2-Chloro-5-(8-cyclopropyl-9-oxo-6,7,8,9-tetrahydro...)
Show SMILES Clc1ccc(cc1C#N)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577077
PNG
(10-(4-Chlorophenyl)-8-cyclopropyl-7,8-dihydropyrid...)
Show SMILES Clc1ccc(cc1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
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
Isoform 7 of cAMP-specific 3',5'-cyclic phosphodiesterase 4A (PDE4A8)


(Homo sapiens (Human))		BDBM399979
PNG
(US10323042, Example 58)
Show SMILES Fc1cc(-c2c3OCC(F)(F)Cn3nc2C(=O)NC2CC2)c(F)cc1Cl |(3.46,2.47,;1.97,2.07,;1.57,.59,;.09,.19,;-.31,-1.3,;-1.78,-1.78,;-3.11,-1.01,;-4.44,-1.78,;-4.44,-3.32,;-5.78,-4.09,;-4.44,-4.86,;-3.11,-4.09,;-1.78,-3.32,;-.31,-3.79,;.59,-2.55,;2.13,-2.55,;2.9,-1.21,;2.9,-3.88,;4.44,-3.88,;5.78,-4.65,;5.78,-3.11,;-1,1.28,;-2.49,.88,;-.6,2.76,;.88,3.16,;1.28,4.65,)|
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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CNR



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

J Med Chem 52: 5990-8 (2009)


BindingDB Entry DOI: 10.7270/Q2NP26RH
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577173
PNG
(10-(4-Chloro-2,5-difluorophenyl)-8-cyclopropyl-3,4...)
Show SMILES Fc1cc(-c2c3OCCCc3n3CCN(C4CC4)C(=O)c23)c(F)cc1Cl |(3.02,2.67,;1.51,2.35,;1.04,.89,;-.47,.57,;-.94,-.9,;-2.41,-1.38,;-3.74,-.61,;-5.08,-1.38,;-5.08,-2.92,;-3.74,-3.69,;-2.41,-2.92,;-.94,-3.39,;-.32,-4.8,;1.21,-4.96,;2.12,-3.71,;3.65,-3.87,;4.87,-4.82,;5.08,-3.29,;1.49,-2.31,;2.4,-1.06,;-.04,-2.15,;-1.5,1.71,;-3,1.39,;-1.02,3.17,;.48,3.49,;.96,4.96,)|
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The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
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
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 [2-825]


(Homo sapiens (Human))		BDBM457828
PNG
(US10738063, Example 58)
Show SMILES Cc1cc(Cl)c(F)cc1-c1c2OCC(F)(F)Cn2nc1C(=O)NC1CC1 |(-2.49,.88,;-1,1.28,;-.6,2.76,;.88,3.16,;1.28,4.65,;1.97,2.07,;3.46,2.47,;1.57,.59,;.09,.19,;-.31,-1.3,;-1.78,-1.78,;-3.11,-1.01,;-4.44,-1.78,;-4.44,-3.32,;-5.78,-4.09,;-4.44,-4.86,;-3.11,-4.09,;-1.78,-3.32,;-.31,-3.79,;.59,-2.55,;2.13,-2.55,;2.9,-1.21,;2.9,-3.88,;4.44,-3.88,;5.78,-4.65,;5.78,-3.11,)|
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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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)


BindingDB Entry DOI: 10.7270/Q20Z76BW
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577102
PNG
(10-(4-Chlorophenyl)-8-propyl-7,8-dihydropyrido[2',...)
Show SMILES CCCN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc23)C1=O
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
Isoform D of Beta-secretase 1 (BACE-I-432)


(Homo sapiens (Human))		BDBM223358
PNG
(US9315520, Comparator 7 | US9605007, Comparator 7 ...)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577123
PNG
(10-(4-Chloro-5-fluoro-2-methylphenyl)-8-cyclopropy...)
Show SMILES Cc1cc(Cl)c(F)cc1-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12 |(-3.15,.66,;-1.65,.98,;-1.17,2.44,;.35,2.81,;.83,4.28,;1.37,1.62,;2.87,1.94,;.89,.15,;-.62,-.17,;-1.09,-1.63,;-2.56,-2.11,;-3.89,-1.34,;-5.22,-2.11,;-5.22,-3.65,;-3.89,-4.42,;-2.56,-3.65,;-1.09,-4.12,;-.47,-5.53,;1.07,-5.69,;1.97,-4.45,;3.5,-4.61,;4.72,-5.55,;4.93,-4.02,;1.34,-3.04,;2.25,-1.79,;-.19,-2.88,)|
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BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577123
PNG
(10-(4-Chloro-5-fluoro-2-methylphenyl)-8-cyclopropy...)
Show SMILES Cc1cc(Cl)c(F)cc1-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12 |(-3.15,.66,;-1.65,.98,;-1.17,2.44,;.35,2.81,;.83,4.28,;1.37,1.62,;2.87,1.94,;.89,.15,;-.62,-.17,;-1.09,-1.63,;-2.56,-2.11,;-3.89,-1.34,;-5.22,-2.11,;-5.22,-3.65,;-3.89,-4.42,;-2.56,-3.65,;-1.09,-4.12,;-.47,-5.53,;1.07,-5.69,;1.97,-4.45,;3.5,-4.61,;4.72,-5.55,;4.93,-4.02,;1.34,-3.04,;2.25,-1.79,;-.19,-2.88,)|
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The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577143
PNG
(10-(3-Chlorophenyl)-8-cyclopropyl-7,8-dihydropyrid...)
Show SMILES Clc1cccc(c1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PD...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577130
PNG
(10-(3-Chloro-4-fluorophenyl)-8-cyclopropyl-7,8-dih...)
Show SMILES Fc1ccc(cc1Cl)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B [122-736]


(Homo sapiens (Human))		BDBM577142
PNG
(10-(4-Chloro-2-fluorophenyl)-8-cyclopropyl-7,8-dih...)
Show SMILES Fc1cc(Cl)ccc1-c1c2C(=O)N(CCn2c2cccnc12)C1CC1 |(-3,1.39,;-1.5,1.71,;-1.02,3.17,;.48,3.49,;.96,4.96,;1.51,2.35,;1.04,.89,;-.47,.57,;-.94,-.9,;-.04,-2.15,;1.49,-2.31,;2.4,-1.06,;2.12,-3.71,;1.21,-4.96,;-.32,-4.8,;-.94,-3.39,;-2.41,-2.92,;-3.74,-3.69,;-5.08,-2.92,;-5.08,-1.38,;-3.74,-.61,;-2.41,-1.38,;3.65,-3.87,;4.87,-4.82,;5.08,-3.29,)|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577091
PNG
(10-(4-Chloro-3-fluorophenyl)-8-cyclopropyl-7,8-dih...)
Show SMILES Fc1cc(ccc1Cl)-c1c2C(=O)N(CCn2c2nccnc12)C1CC1
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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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577171
PNG
(10-(4-Chlorophenyl)-8-cyclopropyl-3,4,7,8-tetrahyd...)
Show SMILES Clc1ccc(cc1)-c1c2OCCCc2n2CCN(C3CC3)C(=O)c12
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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...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A [2-825]


(Homo sapiens (Human))		BDBM577136
PNG
(8-Cyclopropyl-10-(3-fluorophenyl)-7,8-dihydropyrid...)
Show SMILES Fc1cccc(c1)-c1c2C(=O)N(CCn2c2cccnc12)C1CC1
PDB
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TBA

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

Citation and Details

BindingDB Entry DOI: 10.7270/Q2XW4P16
More data for this
Ligand-Target Pair
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