Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 456.9 BDBM50235020

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

Found 16 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Dual specificity protein kinase CLK2 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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 CLK2 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/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 CLK1 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/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
Dual specificity protein kinase CLK4 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/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 4/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/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 4/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/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
Dual specificity protein kinase CLK3 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/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
Dual specificity protein kinase CLK3 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/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/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/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
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/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
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/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
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/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
Dual specificity protein kinase CLK1 (Homo sapiens (Human))	BDBM50235020 (CHEMBL4094492) Show SMILES CC(C)n1cnc2c(Nc3cc(Cl)cc(NC(C)=O)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12 |r| Show InChI InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/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