Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 532.6 BDBM50420301

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

Found 5 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
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50420301 (CHEMBL2089036) Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 after 30 mins by liquid scintillation counter				Eur J Med Chem 56: 210-216 (2012) Article DOI: 10.1016/j.ejmech.2012.08.033 BindingDB Entry DOI: 10.7270/Q2ST7R34
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50420301 (CHEMBL2089036) Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells				Eur J Med Chem 56: 210-216 (2012) Article DOI: 10.1016/j.ejmech.2012.08.033 BindingDB Entry DOI: 10.7270/Q2ST7R34
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 (Homo sapiens (Human))	BDBM50420301 (CHEMBL2089036) Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli				Eur J Med Chem 56: 210-216 (2012) Article DOI: 10.1016/j.ejmech.2012.08.033 BindingDB Entry DOI: 10.7270/Q2ST7R34
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50420301 (CHEMBL2089036) Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter				Eur J Med Chem 56: 210-216 (2012) Article DOI: 10.1016/j.ejmech.2012.08.033 BindingDB Entry DOI: 10.7270/Q2ST7R34
					More data for this Ligand-Target Pair
Dual specificity protein kinase CLK1 (Mus musculus)	BDBM50420301 (CHEMBL2089036) Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of mouse recombinant CLK1 expressed in Escherichia coli after 30 mins by liquid scintillation counter				Eur J Med Chem 56: 210-216 (2012) Article DOI: 10.1016/j.ejmech.2012.08.033 BindingDB Entry DOI: 10.7270/Q2ST7R34
					More data for this Ligand-Target Pair