Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 612.6 BDBM50191662

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
Receptor tyrosine-protein kinase erbB-4 (Homo sapiens (Human))	BDBM50191662 (CHEMBL3933895) Show SMILES CCOc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3ccccc3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C32H32N6O5S/c1-2-43-30-21-27-26(20-28(30)36-31(39)9-6-13-37-15-17-42-18-16-37)32(34-22-33-27)35-24-10-11-29-23(19-24)12-14-38(29)44(40,41)25-7-4-3-5-8-25/h3-12,14,19-22H,2,13,15-18H2,1H3,(H,36,39)(H,33,34,35)/b9-6+	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690 residues) expressed in baculovirus infected Sf9 insect cells assesse...				J Med Chem 59: 8103-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00883 BindingDB Entry DOI: 10.7270/Q2FF3VB3
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50191662 (CHEMBL3933895) Show SMILES CCOc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3ccccc3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C32H32N6O5S/c1-2-43-30-21-27-26(20-28(30)36-31(39)9-6-13-37-15-17-42-18-16-37)32(34-22-33-27)35-24-10-11-29-23(19-24)12-14-38(29)44(40,41)25-7-4-3-5-8-25/h3-12,14,19-22H,2,13,15-18H2,1H3,(H,36,39)(H,33,34,35)/b9-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Irreversible inhibition of full length human ERBB1 autophosphorylation transfected in EGF-stimulated mouse NIH/3T3 cells incubated for 2 hrs followed...				J Med Chem 59: 8103-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00883 BindingDB Entry DOI: 10.7270/Q2FF3VB3
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50191662 (CHEMBL3933895) Show SMILES CCOc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3ccccc3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C32H32N6O5S/c1-2-43-30-21-27-26(20-28(30)36-31(39)9-6-13-37-15-17-42-18-16-37)32(34-22-33-27)35-24-10-11-29-23(19-24)12-14-38(29)44(40,41)25-7-4-3-5-8-25/h3-12,14,19-22H,2,13,15-18H2,1H3,(H,36,39)(H,33,34,35)/b9-6+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-1256 residues) expressed in baculovirus infected Sf9 insect cells assess...				J Med Chem 59: 8103-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00883 BindingDB Entry DOI: 10.7270/Q2FF3VB3
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50191662 (CHEMBL3933895) Show SMILES CCOc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3ccccc3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C32H32N6O5S/c1-2-43-30-21-27-26(20-28(30)36-31(39)9-6-13-37-15-17-42-18-16-37)32(34-22-33-27)35-24-10-11-29-23(19-24)12-14-38(29)44(40,41)25-7-4-3-5-8-25/h3-12,14,19-22H,2,13,15-18H2,1H3,(H,36,39)(H,33,34,35)/b9-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-1211 residues) expressed in baculovirus infected Sf9 insect cells assess...				J Med Chem 59: 8103-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00883 BindingDB Entry DOI: 10.7270/Q2FF3VB3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50191662 (CHEMBL3933895) Show SMILES CCOc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3ccccc3)c2cc1NC(=O)\C=C\CN1CCOCC1 Show InChI InChI=1S/C32H32N6O5S/c1-2-43-30-21-27-26(20-28(30)36-31(39)9-6-13-37-15-17-42-18-16-37)32(34-22-33-27)35-24-10-11-29-23(19-24)12-14-38(29)44(40,41)25-7-4-3-5-8-25/h3-12,14,19-22H,2,13,15-18H2,1H3,(H,36,39)(H,33,34,35)/b9-6+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Irreversible inhibition of human recombinant GST-tagged JAK3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in polyglutamic...				J Med Chem 59: 8103-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00883 BindingDB Entry DOI: 10.7270/Q2FF3VB3
					More data for this Ligand-Target Pair