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Compile Data Set for Download or QSAR

Found 438 hits from South China Agricultural University   
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
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM23406
PNG
((3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5...)
Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |t:37|
Show InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
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440n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
3D
3D Structure (crystal)
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613842
PNG
(CHEMBL5290630)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(o1)C(=O)Sc1nccs1
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2.04E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613827
PNG
(CHEMBL1454708)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(o1)C(=O)Nc1nccs1
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3.67E+5n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM14774
PNG
(3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
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n/an/a 0.890n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14774
PNG
(3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
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n/an/a 1.10n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613821
PNG
(CHEMBL4854113)
Show SMILES Cc1nnc(SC(=O)c2ccc(o2)-c2cccc(F)c2)s1
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n/an/a 82n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613819
PNG
(CHEMBL3944972)
Show SMILES Oc1ccccc1C(=O)Nn1c(cs\c1=N/c1ccc(Cl)c(Cl)c1)-c1cc2ccccc2oc1=O
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n/an/a 120n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613820
PNG
(CHEMBL4855744)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Sc1nncs1
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n/an/a 186n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50502852
PNG
(CHEMBL4464755)
Show SMILES COc1ccccc1NC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(=N1)c1ccccc1 |c:30|
Show InChI InChI=1S/C29H30N2O4/c1-33-25-15-9-8-14-23(25)31-29(32)24-16-20-17-27(35-21-12-6-7-13-21)26(34-2)18-22(20)28(30-24)19-10-4-3-5-11-19/h3-5,8-11,14-15,17-18,21,24H,6-7,12-13,16H2,1-2H3,(H,31,32)
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n/an/a 220n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50569646
PNG
(Azamulin)
Show SMILES [H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(CC)[C@@H](O)[C@@H]1C)OC(=O)CSc1nnc(N)[nH]1
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n/an/a 240n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 10 mins by LC/MS/MS analysis


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116138
BindingDB Entry DOI: 10.7270/Q2QC07B9
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599446
PNG
(CHEMBL5173626)
Show SMILES Oc1ccc(C[C@@H]2N(C=O)[C@@H](Cc3cc(O)c(O)cc23)C(=O)Oc2ccccc2Br)cc1O |r|
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n/an/a 260n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599445
PNG
(CHEMBL5206517)
Show SMILES Oc1ccc(C[C@@H]2N(C=O)[C@@H](Cc3cc(O)c(O)cc23)C(=O)Oc2ccccc2Cl)cc1O |r|
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n/an/a 280n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599444
PNG
(CHEMBL5183391)
Show SMILES Oc1ccc(C[C@@H]2N(C=O)[C@@H](Cc3cc(O)c(O)cc23)C(=O)Oc2ccccc2F)cc1O |r|
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n/an/a 370n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50502858
PNG
(CHEMBL4451855)
Show SMILES COc1cc2C(=NC(Cc2cc1OC1CCCC1)C(=O)Nc1ccccc1OC(F)(F)F)c1ccccc1 |c:5|
Show InChI InChI=1S/C29H27F3N2O4/c1-36-25-17-21-19(16-26(25)37-20-11-5-6-12-20)15-23(33-27(21)18-9-3-2-4-10-18)28(35)34-22-13-7-8-14-24(22)38-29(30,31)32/h2-4,7-10,13-14,16-17,20,23H,5-6,11-12,15H2,1H3,(H,34,35)
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n/an/a 380n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599443
PNG
(CHEMBL5195503)
Show SMILES Oc1ccc(C[C@@H]2N(C=O)[C@@H](Cc3cc(O)c(O)cc23)C(=O)Oc2ccccc2)cc1O |r|
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n/an/a 450n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599442
PNG
(CHEMBL5180810)
Show SMILES COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)C(F)(F)F |r|
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n/an/a 500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599441
PNG
(CHEMBL5182912)
Show SMILES COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(C)=O |r|
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n/an/a 530n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50261615
PNG
(CHEMBL4076662)
Show SMILES COc1cc2CC3COC(=O)N3Cc2cc1OC1CCCC1
Show InChI InChI=1S/C17H21NO4/c1-20-15-7-11-6-13-10-21-17(19)18(13)9-12(11)8-16(15)22-14-4-2-3-5-14/h7-8,13-14H,2-6,9-10H2,1H3
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n/an/a 600n/an/an/an/an/an/a



State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, South China Agricultural University, Guangzhou 510642, China; College of Materials and Energy, South China Agri

Curated by ChEMBL


Assay Description
Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins


Bioorg Med Chem 25: 5709-5717 (2017)


Article DOI: 10.1016/j.bmc.2017.08.045
BindingDB Entry DOI: 10.7270/Q2PG1V62
More data for this
Ligand-Target Pair
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613842
PNG
(CHEMBL5290630)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(o1)C(=O)Sc1nccs1
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n/an/a 645n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50599440
PNG
(CHEMBL5187879)
Show SMILES COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C=O |r|
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n/an/a 680n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50455383
PNG
(CHEMBL4215772)
Show SMILES COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H26F3NO6/c1-32-21-12-16-11-20(24(31)33-2)29(14-17(16)13-22(21)34-18-5-3-4-6-18)23(30)15-7-9-19(10-8-15)35-25(26,27)28/h7-10,12-13,18,20H,3-6,11,14H2,1-2H3
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n/an/a 880n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50455384
PNG
(CHEMBL4206423)
Show SMILES COc1cc2CCN(Cc2cc1OC1CCCC1)S(=O)(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C23H28N2O5S/c1-16(26)24-19-7-9-21(10-8-19)31(27,28)25-12-11-17-13-22(29-2)23(14-18(17)15-25)30-20-5-3-4-6-20/h7-10,13-14,20H,3-6,11-12,15H2,1-2H3,(H,24,26)
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n/an/a 950n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50455386
PNG
(CHEMBL4213076)
Show SMILES COc1cc2CCN(Cc2cc1OC1CCCC1)C(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H24F3NO4/c1-29-20-12-16-10-11-27(14-17(16)13-21(20)30-18-4-2-3-5-18)22(28)15-6-8-19(9-7-15)31-23(24,25)26/h6-9,12-13,18H,2-5,10-11,14H2,1H3
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n/an/a 1.05E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50502854
PNG
(CHEMBL4574643)
Show SMILES COc1cc2C(=NC(Cc2cc1OC1CCCC1)C(=O)Nc1ccccc1Cl)c1ccccc1 |c:5|
Show InChI InChI=1S/C28H27ClN2O3/c1-33-25-17-21-19(16-26(25)34-20-11-5-6-12-20)15-24(30-27(21)18-9-3-2-4-10-18)28(32)31-23-14-8-7-13-22(23)29/h2-4,7-10,13-14,16-17,20,24H,5-6,11-12,15H2,1H3,(H,31,32)
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n/an/a 1.05E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50185726
PNG
(CHEMBL3823385)
Show SMILES COc1ccc(cc1)-c1ccc(o1)C(=O)n1cncn1
Show InChI InChI=1S/C14H11N3O3/c1-19-11-4-2-10(3-5-11)12-6-7-13(20-12)14(18)17-9-15-8-16-17/h2-9H,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 26: 3632-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.002
BindingDB Entry DOI: 10.7270/Q27946MZ
More data for this
Ligand-Target Pair
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613822
PNG
(CHEMBL5273406)
Show SMILES Clc1cccc(c1)-c1ccc(o1)C(=O)n1ccs\c1=N/C#N
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.22E+3n/an/an/an/an/an/a



State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, South China Agricultural University, Guangzhou 510642, China; College of Materials and Energy, South China Agri

Curated by ChEMBL


Assay Description
Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins


Bioorg Med Chem 25: 5709-5717 (2017)


Article DOI: 10.1016/j.bmc.2017.08.045
BindingDB Entry DOI: 10.7270/Q2PG1V62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.22E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50261619
PNG
(CHEMBL4075410)
Show SMILES COc1cc2CC3COC(=O)N3Cc2cc1OCC1CC1
Show InChI InChI=1S/C16H19NO4/c1-19-14-5-11-4-13-9-21-16(18)17(13)7-12(11)6-15(14)20-8-10-2-3-10/h5-6,10,13H,2-4,7-9H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, South China Agricultural University, Guangzhou 510642, China; College of Materials and Energy, South China Agri

Curated by ChEMBL


Assay Description
Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins


Bioorg Med Chem 25: 5709-5717 (2017)


Article DOI: 10.1016/j.bmc.2017.08.045
BindingDB Entry DOI: 10.7270/Q2PG1V62
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.30E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 25: 4610-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.043
BindingDB Entry DOI: 10.7270/Q2DJ5HFS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50261618
PNG
(CHEMBL4061114)
Show SMILES COc1cc2CC3COC(=O)N3C(C)c2cc1OC1CCCC1
Show InChI InChI=1S/C18H23NO4/c1-11-15-9-17(23-14-5-3-4-6-14)16(21-2)8-12(15)7-13-10-22-18(20)19(11)13/h8-9,11,13-14H,3-7,10H2,1-2H3
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n/an/a 1.35E+3n/an/an/an/an/an/a



State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, South China Agricultural University, Guangzhou 510642, China; College of Materials and Energy, South China Agri

Curated by ChEMBL


Assay Description
Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins


Bioorg Med Chem 25: 5709-5717 (2017)


Article DOI: 10.1016/j.bmc.2017.08.045
BindingDB Entry DOI: 10.7270/Q2PG1V62
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50502852
PNG
(CHEMBL4464755)
Show SMILES COc1ccccc1NC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(=N1)c1ccccc1 |c:30|
Show InChI InChI=1S/C29H30N2O4/c1-33-25-15-9-8-14-23(25)31-29(32)24-16-20-17-27(35-21-12-6-7-13-21)26(34-2)18-22(20)28(30-24)19-10-4-3-5-11-19/h3-5,8-11,14-15,17-18,21,24H,6-7,12-13,16H2,1-2H3,(H,31,32)
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n/an/a 1.36E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human PBMC assessed as inhibition in LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation for ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50565796
PNG
(CHEMBL4780773)
Show SMILES COc1ccc(cc1)-c1nc(co1)C(=O)N1CCS\C1=N\C#N
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n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112795
BindingDB Entry DOI: 10.7270/Q2MK6HN2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.43E+3n/an/an/an/an/an/a



State Key Laboratory for Conservation and Utilization of Subtropical Agro-bioresources, South China Agricultural University, Guangzhou 510642, China; College of Materials and Energy, South China Agri

Curated by ChEMBL


Assay Description
Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins


Bioorg Med Chem 25: 5709-5717 (2017)


Article DOI: 10.1016/j.bmc.2017.08.045
BindingDB Entry DOI: 10.7270/Q2PG1V62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.43E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50466937
PNG
(CHEMBL4170548)
Show SMILES COc1ccc(cc1)-c1ccc(o1)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C21H19NO3/c1-24-17-10-8-16(9-11-17)19-12-13-20(25-19)21(23)22-14-4-6-15-5-2-3-7-18(15)22/h2-3,5,7-13H,4,6,14H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 3271-3275 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.068
BindingDB Entry DOI: 10.7270/Q2057JMP
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B derived from human monocytes using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 26: 3632-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.002
BindingDB Entry DOI: 10.7270/Q27946MZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50231313
PNG
(CHEMBL4085883)
Show SMILES COc1ccc(cc1)-c1nc(co1)C(=O)n1nc(C)cc1C
Show InChI InChI=1S/C16H15N3O3/c1-10-8-11(2)19(18-10)16(20)14-9-22-15(17-14)12-4-6-13(21-3)7-5-12/h4-9H,1-3H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins


Bioorg Med Chem 25: 1852-1859 (2017)


Article DOI: 10.1016/j.bmc.2017.01.047
BindingDB Entry DOI: 10.7270/Q2MG7RS3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50569645
PNG
(CHEBI:44137 | Denagard | SO 14055 | SQ 14055 | SQ-...)
Show SMILES [H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC |r|
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 5 mins followed by NADPH addition and measured after 5 m...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116138
BindingDB Entry DOI: 10.7270/Q2QC07B9
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50455391
PNG
(CHEMBL4215240)
Show SMILES CCOC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H28F3NO6/c1-3-34-25(32)21-12-17-13-22(33-2)23(35-19-6-4-5-7-19)14-18(17)15-30(21)24(31)16-8-10-20(11-9-16)36-26(27,28)29/h8-11,13-14,19,21H,3-7,12,15H2,1-2H3
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n/an/a 1.62E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins


Bioorg Med Chem Lett 28: 1188-1193 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.056
BindingDB Entry DOI: 10.7270/Q2W66PBS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50502858
PNG
(CHEMBL4451855)
Show SMILES COc1cc2C(=NC(Cc2cc1OC1CCCC1)C(=O)Nc1ccccc1OC(F)(F)F)c1ccccc1 |c:5|
Show InChI InChI=1S/C29H27F3N2O4/c1-36-25-17-21-19(16-26(25)37-20-11-5-6-12-20)15-23(33-27(21)18-9-3-2-4-10-18)28(35)34-22-13-7-8-14-24(22)38-29(30,31)32/h2-4,7-10,13-14,16-17,20,23H,5-6,11-12,15H2,1H3,(H,34,35)
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n/an/a 1.65E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human PBMC assessed as inhibition in LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation for ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.69E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50466922
PNG
(CHEMBL4292472)
Show SMILES COc1ccc(cc1)-c1ccc(o1)C(=O)n1nc(C)cc1C
Show InChI InChI=1S/C17H16N2O3/c1-11-10-12(2)19(18-11)17(20)16-9-8-15(22-16)13-4-6-14(21-3)7-5-13/h4-10H,1-3H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins


Bioorg Med Chem Lett 28: 3276-3280 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.031
BindingDB Entry DOI: 10.7270/Q23X89B3
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.80E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins


Bioorg Med Chem 25: 1852-1859 (2017)


Article DOI: 10.1016/j.bmc.2017.01.047
BindingDB Entry DOI: 10.7270/Q2MG7RS3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.82E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50502853
PNG
(CHEMBL4578186)
Show SMILES COc1cc2C(=NC(Cc2cc1OC1CCCC1)C(=O)Nc1ccccn1)c1ccccc1 |c:5|
Show InChI InChI=1S/C27H27N3O3/c1-32-23-17-21-19(16-24(23)33-20-11-5-6-12-20)15-22(27(31)30-25-13-7-8-14-28-25)29-26(21)18-9-3-2-4-10-18/h2-4,7-10,13-14,16-17,20,22H,5-6,11-12,15H2,1H3,(H,28,30,31)
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n/an/a 1.85E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50502864
PNG
(CHEMBL4571089)
Show SMILES COc1cc2C(=NC(Cc2cc1OC1CCCC1)C(=O)Nc1ccccc1F)c1ccccc1 |c:5|
Show InChI InChI=1S/C28H27FN2O3/c1-33-25-17-21-19(16-26(25)34-20-11-5-6-12-20)15-24(30-27(21)18-9-3-2-4-10-18)28(32)31-23-14-8-7-13-22(23)29/h2-4,7-10,13-14,16-17,20,24H,5-6,11-12,15H2,1H3,(H,31,32)
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n/an/a 1.85E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126720
BindingDB Entry DOI: 10.7270/Q25X2D6W
More data for this
Ligand-Target Pair
Polymerase acidic protein


(Hepatitis C virus)
BDBM50291683
PNG
(1-(3,4-Dihydroxy-benzyl)-2-methyl-1,2,3,4-tetrahyd...)
Show SMILES CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
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KEGG

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KEGG
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n/an/a 1.88E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113929
BindingDB Entry DOI: 10.7270/Q2DZ0DBF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 1.90E+3n/an/an/an/an/an/a



South China Agricultural University

Curated by ChEMBL


Assay Description
Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins


Bioorg Med Chem Lett 28: 3276-3280 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.031
BindingDB Entry DOI: 10.7270/Q23X89B3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maltase-glucoamylase


(Homo sapiens (Human))
BDBM50613835
PNG
(CHEMBL5269485)
Show SMILES Clc1ccccc1-c1ccc(o1)C(=O)Sc1nccs1
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n/an/a 1.94E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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