Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 362.3 BDBM50102670

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

Found 10 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
Bifunctional protein GlmU (Escherichia coli)	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human JAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human JAK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human CDK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human CDK9 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50102670 (CHEMBL3343046) Show SMILES COc1cc(ccc1O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay				Bioorg Med Chem 22: 6256-69 (2014) Article DOI: 10.1016/j.bmc.2014.08.017 BindingDB Entry DOI: 10.7270/Q2SN0BR9
					More data for this Ligand-Target Pair