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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 386.8
BDBM50235037

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   
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
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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PubMed
n/an/a 71n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK3


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CLK3 using ERMRPRKRQGSVRRRV as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D3


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM50235037
PNG
(CHEMBL4102101)
Show SMILES CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc12 |r|
Show InChI InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
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n/an/an/an/a 1.20E+4n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene a...


Bioorg Med Chem Lett 27: 406-412 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.056
BindingDB Entry DOI: 10.7270/Q27946ZF
More data for this
Ligand-Target Pair