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Compile Data Set for Download or QSAR

Found 587 hits with Last Name = 'perez' and Initial = 'di'   
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
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM50385902
PNG
(CHEMBL2041596)
Show SMILES COc1cc(COC(=O)c2ccc(o2)-c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C21H20O6/c1-23-18-11-14(12-19(24-2)20(18)25-3)13-26-21(22)17-10-9-16(27-17)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
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 5.91E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PDE7A1 using 5 nM to 2 uM cAMP as substrate by Lineweaver-Burk plot analysis

J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50508727
PNG
((+)-Aromoline | CHEMBL508781)
Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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 6.41E+3n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human BuChE assessed as enzyme-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analys...

J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM50385903
PNG
(CHEMBL2041614)
Show SMILES COc1cc(CNC(=O)c2ccc(o2)-c2ccc(C)cc2[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C22H22N2O7/c1-13-5-6-15(16(9-13)24(26)27)17-7-8-18(31-17)22(25)23-12-14-10-19(28-2)21(30-4)20(11-14)29-3/h5-11H,12H2,1-4H3,(H,23,25)
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 7.22E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PDE7A1 using 5 nM to 2 uM cAMP as substrate by Lineweaver-Burk plot analysis

J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50508727
PNG
((+)-Aromoline | CHEMBL508781)
Show SMILES [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(O)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3 |r|
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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 3.97E+4n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human BuChE assessed as enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk p...

J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))		BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured ...

J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50563723
PNG
(CHEMBL4128865)
Show SMILES Nc1nccc(n1)-c1c(ncn1C1CCN(Cc2ccon2)CC1)-c1ccc(F)cc1
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild-type human CK1delta using PLSRTLpSVASLPGL as substrate incubated for 40 mins in presence of ATP by Kinase-Glo luminescence assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113331
BindingDB Entry DOI: 10.7270/Q2571GRM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 4n/an/an/an/an/an/a



Instituto de Quimica Medica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta

J Med Chem 54: 8461-70 (2011)


Article DOI: 10.1021/jm200996g
BindingDB Entry DOI: 10.7270/Q2125TPD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50347535
PNG
(CHEMBL1801637)
Show SMILES Cn1cc(C2=C(C(=O)CBr)C(=O)NC2=O)c2ccccc12 |c:4|
Show InChI InChI=1S/C15H11BrN2O3/c1-18-7-9(8-4-2-3-5-10(8)18)12-13(11(19)6-16)15(21)17-14(12)20/h2-5,7H,6H2,1H3,(H,17,20,21)
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n/an/a 5n/an/an/an/an/an/a



Instituto de Qui£?mica Medica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1...

J Med Chem 54: 4042-56 (2011)


Article DOI: 10.1021/jm1016279
BindingDB Entry DOI: 10.7270/Q29887C1
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon


(Homo sapiens (Human))		BDBM50364141
PNG
(CHEMBL1951415)
Show SMILES Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human CK1epsilon expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using PLSRTLpSVASLPGL as substrate i...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113331
BindingDB Entry DOI: 10.7270/Q2571GRM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Statistical and Biological Physics Sector, SISSA-ISAS, Via Bonomea 265, 34136 Trieste, Italy.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addit...

Eur J Med Chem 48: 206-13 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.016
BindingDB Entry DOI: 10.7270/Q2TB17B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456464
PNG
(CHEMBL4204350)
Show SMILES Clc1ccc2NC(=O)C(=NN(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C20H14ClN3O/c21-14-11-12-18-17(13-14)19(20(25)22-18)23-24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,23,25)
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n/an/a 10n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substr...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008422
PNG
(CHEMBL3235552)
Show SMILES COc1ccccc1CC(=O)Nc1nc2ccc(cc2s1)C(F)(F)F
Show InChI InChI=1S/C17H13F3N2O2S/c1-24-13-5-3-2-4-10(13)8-15(23)22-16-21-12-7-6-11(17(18,19)20)9-14(12)25-16/h2-7,9H,8H2,1H3,(H,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50364141
PNG
(CHEMBL1951415)
Show SMILES Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length human CK1delta expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using PLSRTLpSVASLPGL as substrate inc...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113331
BindingDB Entry DOI: 10.7270/Q2571GRM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008512
PNG
(CHEMBL3235572)
Show SMILES COc1cc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)cc(OC)c1OC
Show InChI InChI=1S/C19H17F3N2O4S/c1-26-13-6-10(7-14(27-2)17(13)28-3)8-16(25)24-18-23-12-5-4-11(19(20,21)22)9-15(12)29-18/h4-7,9H,8H2,1-3H3,(H,23,24,25)
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n/an/a 15n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon


(Homo sapiens (Human))		BDBM50563723
PNG
(CHEMBL4128865)
Show SMILES Nc1nccc(n1)-c1c(ncn1C1CCN(Cc2ccon2)CC1)-c1ccc(F)cc1
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild-type human CK1epsilon using PLSRTLpSVASLPGL as substrate incubated for 70 mins in presence of ATP by Kinase-Glo luminescence assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113331
BindingDB Entry DOI: 10.7270/Q2571GRM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM482157
PNG
(BDBM50379529 | LRRK2-IN-1 | US11370796, Compound L...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
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n/an/a 20n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substr...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456457
PNG
(CHEMBL4218001)
Show SMILES Brc1ccc2NC(=O)C(=NN(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C20H14BrN3O/c21-14-11-12-18-17(13-14)19(20(25)22-18)23-24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,23,25)
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Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substr...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456451
PNG
(CHEMBL4204860)
Show SMILES Fc1ccc2NC(=O)C(=NN(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C20H14FN3O/c21-14-11-12-18-17(13-14)19(20(25)22-18)23-24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,23,25)
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n/an/a 20n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substr...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM482157
PNG
(BDBM50379529 | LRRK2-IN-1 | US11370796, Compound L...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
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Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRK...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008401
PNG
(CHEMBL3235538)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
Show InChI InChI=1S/C16H10ClF3N2OS/c17-11-3-1-2-9(6-11)7-14(23)22-15-21-12-5-4-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
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n/an/a 23n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456457
PNG
(CHEMBL4218001)
Show SMILES Brc1ccc2NC(=O)C(=NN(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C20H14BrN3O/c21-14-11-12-18-17(13-14)19(20(25)22-18)23-24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,23,25)
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Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRK...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method

J Nat Prod 82: 239-248 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00592
BindingDB Entry DOI: 10.7270/Q2NZ8BXF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008500
PNG
(CHEMBL3235560)
Show SMILES COc1ccc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H13F3N2O2S/c1-24-12-5-2-10(3-6-12)8-15(23)22-16-21-13-7-4-11(17(18,19)20)9-14(13)25-16/h2-7,9H,8H2,1H3,(H,21,22,23)
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n/an/a 33n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50145903
PNG
(CHEMBL3763728)
Show SMILES O\C(\C=C\c1ccc(OCc2ccccc2)cc1)=C/C(=O)/C=C/c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C33H28O4/c34-30(17-11-26-13-19-32(20-14-26)36-24-28-7-3-1-4-8-28)23-31(35)18-12-27-15-21-33(22-16-27)37-25-29-9-5-2-6-10-29/h1-23,34H,24-25H2/b17-11+,18-12+,30-23-
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n/an/a 40n/an/an/an/an/an/a



Alma Mater Studiorum - University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET as...

J Med Chem 59: 531-44 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00894
BindingDB Entry DOI: 10.7270/Q27P9183
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008496
PNG
(CHEMBL3235556)
Show SMILES COc1cccc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)c1
Show InChI InChI=1S/C17H13F3N2O2S/c1-24-12-4-2-3-10(7-12)8-15(23)22-16-21-13-6-5-11(17(18,19)20)9-14(13)25-16/h2-7,9H,8H2,1H3,(H,21,22,23)
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n/an/a 42n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50347531
PNG
(CHEMBL1801633)
Show SMILES BrCC(=O)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:4|
Show InChI InChI=1S/C14H9BrN2O3/c15-5-10(18)12-11(13(19)17-14(12)20)8-6-16-9-4-2-1-3-7(8)9/h1-4,6,16H,5H2,(H,17,19,20)
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n/an/a 47n/an/an/an/an/an/a



Instituto de Qui£?mica Medica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using prephosphorylated polypeptide substrate after 30 mins by Glow-type luminescence assay in presence of 1...

J Med Chem 54: 4042-56 (2011)


Article DOI: 10.1021/jm1016279
BindingDB Entry DOI: 10.7270/Q29887C1
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008503
PNG
(CHEMBL3235563)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1
Show InChI InChI=1S/C16H11F3N2OS/c17-16(18,19)11-6-7-12-13(9-11)23-15(20-12)21-14(22)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,20,21,22)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456464
PNG
(CHEMBL4204350)
Show SMILES Clc1ccc2NC(=O)C(=NN(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C20H14ClN3O/c21-14-11-12-18-17(13-14)19(20(25)22-18)23-24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,23,25)
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Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRK...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008504
PNG
(CHEMBL3235564)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1
Show InChI InChI=1S/C16H9Cl2F3N2OS/c17-10-3-1-8(5-11(10)18)6-14(24)23-15-22-12-4-2-9(16(19,20)21)7-13(12)25-15/h1-5,7H,6H2,(H,22,23,24)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008411
PNG
(CHEMBL3235545)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2c1
Show InChI InChI=1S/C16H10ClF3N2OS/c17-11-4-1-9(2-5-11)7-14(23)22-15-21-12-6-3-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008406
PNG
(CHEMBL3235542)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1
Show InChI InChI=1S/C16H10ClF3N2OS/c17-11-4-2-1-3-9(11)7-14(23)22-15-21-12-6-5-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008509
PNG
(CHEMBL3235569)
Show SMILES COc1cc(CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc(OC)c1OC
Show InChI InChI=1S/C19H17F3N2O5S/c1-26-13-6-10(7-14(27-2)17(13)28-3)8-16(25)24-18-23-12-5-4-11(9-15(12)30-18)29-19(20,21)22/h4-7,9H,8H2,1-3H3,(H,23,24,25)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50562391
PNG
(CHEMBL4747601)
Show SMILES Ic1cccc(CSc2ncnc3[nH]cnc23)c1
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TBA

Assay Description
Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112968
BindingDB Entry DOI: 10.7270/Q29C724G
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008399
PNG
(CHEMBL3235535)
Show SMILES Cc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
Show InChI InChI=1S/C16H13ClN2OS/c1-10-5-6-13-14(7-10)21-16(18-13)19-15(20)9-11-3-2-4-12(17)8-11/h2-8H,9H2,1H3,(H,18,19,20)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
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 83n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D3 assessed after 60 mins by IMAP fluorescence polarization assay

J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Casein kinase I isoform delta


(Homo sapiens (Human))		BDBM50008499
PNG
(CHEMBL3235559)
Show SMILES FC(F)(F)c1cccc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)c1
Show InChI InChI=1S/C17H10F6N2OS/c18-16(19,20)10-3-1-2-9(6-10)7-14(26)25-15-24-12-5-4-11(17(21,22)23)8-13(12)27-15/h1-6,8H,7H2,(H,24,25,26)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay

J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM50277784
PNG
(CHEMBL484928 | N,N,2-trimethyl-5-nitrobenzenesulfo...)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
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n/an/a 90n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay

J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50562397
PNG
(CHEMBL4083753)
Show SMILES Clc1ccccc1CSc1ncnc2[nH]cnc12
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112968
BindingDB Entry DOI: 10.7270/Q29C724G
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM50277784
PNG
(CHEMBL484928 | N,N,2-trimethyl-5-nitrobenzenesulfo...)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
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Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay

J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM350906
PNG
(3-Phenyl-2-(2-naphthylmethylthio)-4-oxo-3,4-dihydr...)
Show SMILES O=c1n(c(SCc2ccc3ccccc3c2)nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C25H18N2OS/c28-24-22-12-6-7-13-23(22)26-25(27(24)21-10-2-1-3-11-21)29-17-18-14-15-19-8-4-5-9-20(19)16-18/h1-16H,17H2
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US Patent
n/an/a 90n/an/an/an/an/an/a



CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS

US Patent


Assay Description
Measurement of PDE7 inhibition was carried out using a commercial phosphodiesterase activity measurement kit.Some of the compounds of the present inv...

US Patent US9796687 (2017)


BindingDB Entry DOI: 10.7270/Q2NV9MDC
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 98n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2 assessed after 60 mins by IMAP fluorescence polarization assay

J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM350888
PNG
(3-Phenyl-2-neopentylthio-4-oxo-3,4-dihydroquinazol...)
Show SMILES CC(C)(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C19H20N2OS/c1-19(2,3)13-23-18-20-16-12-8-7-11-15(16)17(22)21(18)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
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n/an/a 100n/an/an/an/an/an/a



CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS

US Patent


Assay Description
Measurement of PDE7 inhibition was carried out using a commercial phosphodiesterase activity measurement kit.Some of the compounds of the present inv...

US Patent US9796687 (2017)


BindingDB Entry DOI: 10.7270/Q2NV9MDC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50229962
PNG
(1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea | ...)
Show SMILES COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
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n/an/a 104n/an/an/an/an/an/a



Instituto de Quimica Medica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta

J Med Chem 54: 8461-70 (2011)


Article DOI: 10.1021/jm200996g
BindingDB Entry DOI: 10.7270/Q2125TPD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456447
PNG
(CHEMBL4218856)
Show SMILES O=C1Nc2ccccc2C1=NN(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H15N3O/c24-20-19(17-13-7-8-14-18(17)21-20)22-23(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,21,22,24)
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n/an/a 110n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substr...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456451
PNG
(CHEMBL4204860)
Show SMILES Fc1ccc2NC(=O)C(=NN(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C20H14FN3O/c21-14-11-12-18-17(13-14)19(20(25)22-18)23-24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,23,25)
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n/an/a 120n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRK...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM350903
PNG
(3-(2-Methylphenyl)-2-(3-pyridylmethylthio)-4-oxo-3...)
Show SMILES Cc1ccccc1-n1c(SCc2cccnc2)nc2ccccc2c1=O |(1.33,-5.39,;,-4.62,;-1.33,-5.39,;-2.67,-4.62,;-2.67,-3.08,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;1.33,-.77,;;-1.33,-.77,;-2.67,,;-4,-.77,;-5.33,,;-5.33,1.54,;-4,2.31,;-2.67,1.54,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,)|
Show InChI InChI=1S/C21H17N3OS/c1-15-7-2-5-11-19(15)24-20(25)17-9-3-4-10-18(17)23-21(24)26-14-16-8-6-12-22-13-16/h2-13H,14H2,1H3
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n/an/a 120n/an/an/an/an/an/a



CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS

US Patent


Assay Description
Measurement of PDE7 inhibition was carried out using a commercial phosphodiesterase activity measurement kit.Some of the compounds of the present inv...

US Patent US9796687 (2017)


BindingDB Entry DOI: 10.7270/Q2NV9MDC
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50456465
PNG
(CHEMBL4211027)
Show SMILES COc1ccc2NC(=O)\C(=N\N(c3ccccc3)c3ccccc3)c2c1
Show InChI InChI=1S/C21H17N3O2/c1-26-17-12-13-19-18(14-17)20(21(25)22-19)23-24(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,22,23,25)
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n/an/a 130n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas-CSIC

Curated by ChEMBL


Assay Description
Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substr...

Eur J Med Chem 138: 328-342 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.060
BindingDB Entry DOI: 10.7270/Q2V40XTP
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50562380
PNG
(CHEMBL4798875)
Show SMILES [O-][N+](=O)c1ccc(CSc2ncnc3[nH]cnc23)cc1
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112968
BindingDB Entry DOI: 10.7270/Q29C724G
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50562388
PNG
(CHEMBL4094018)
Show SMILES Brc1cccc(CSc2ncnc3[nH]cnc23)c1
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TBA

Assay Description
Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112968
BindingDB Entry DOI: 10.7270/Q29C724G
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50562385
PNG
(CHEMBL4778242)
Show SMILES CSc1ccc(CSc2ncnc3[nH]cnc23)cc1
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112968
BindingDB Entry DOI: 10.7270/Q29C724G
More data for this
Ligand-Target Pair
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