BindingDB PrimarySearch

BDBM16591 (4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one::2-amino-5-[(4Z)-8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-ylidene]-4,5-dihydro-1H-imidazol-4-one::B722657K110::CHEMBL255465::Debromohymenialdisine (DBH)::Hymenialdisine, 8::NSC607174

SMILES: NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]ccc12

InChI Key: InChIKey=JYRJOQGKGMHTOO-UHFFFAOYSA-N

Data: 1 KI 15 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 16591
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	659	-8.57	n/a	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description For Ki determinations a matrix of inhibitor and substrate concentrations were tested. Inhibitor concentrations were tested from four times IC50 with ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	266	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	856	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	168	n/a	n/a	n/a	n/a	7.5	22
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.83E+3	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (PKA) (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
Checkpoint Kinase (Chk2) (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	7.5	30
NIH					Assay Description NSC 109555 was diluted in water. All other drugs were dissolved in DMSO, in which case the final DMSO concentration in reactions was 10%, and the con...				Mol Pharmacol 72: 876-84 (2007) Article DOI: 10.1124/mol.107.035832 BindingDB Entry DOI: 10.7270/Q2J67F9Q
NIH					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 5 regulatory subunit 1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	7.2	n/a
Genomics Institute of the Novartis Research Foundation					Assay Description In vitro kinase assay using SPA assay kit from Amersham Pharmacia Biotech, Uk.				Chem Biol 11: 247-59 (2004) Article DOI: 10.1016/j.chembiol.2004.01.015 BindingDB Entry DOI: 10.7270/Q2FN14M9
Genomics Institute of the Novartis Research Foundation					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	7.2	n/a
Genomics Institute of the Novartis Research Foundation					Assay Description In vitro kinase assay using SPA assay kit from Amersham Pharmacia Biotech, Uk.				Chem Biol 11: 247-59 (2004) Article DOI: 10.1016/j.chembiol.2004.01.015 BindingDB Entry DOI: 10.7270/Q2FN14M9
Genomics Institute of the Novartis Research Foundation					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	111	n/a	n/a	n/a	n/a	7.2	n/a
Genomics Institute of the Novartis Research Foundation					Assay Description In vitro kinase assay using SPA assay kit from Amersham Pharmacia Biotech, Uk.				Chem Biol 11: 247-59 (2004) Article DOI: 10.1016/j.chembiol.2004.01.015 BindingDB Entry DOI: 10.7270/Q2FN14M9
Genomics Institute of the Novartis Research Foundation					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	725	n/a	n/a	n/a	n/a	n/a	n/a
Michigan State University Curated by ChEMBL					Assay Description In vitro inhibitory concentration against checkpoint kinase 1 (Chk1) by using [gamma-33P]-ATP] as radioligand				Bioorg Med Chem Lett 14: 4319-21 (2004) Article DOI: 10.1016/j.bmcl.2004.05.079 BindingDB Entry DOI: 10.7270/Q2ZP45MV
Michigan State University Curated by ChEMBL					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 19: 841-4 (2009) Article DOI: 10.1016/j.bmcl.2008.12.001 BindingDB Entry DOI: 10.7270/Q2QN66MH
Institut de Recherche Servier Curated by ChEMBL					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	824	n/a	n/a	n/a	n/a	n/a	n/a
Michigan State University Curated by ChEMBL					Assay Description In vitro inhibitory concentration against human mitogen-activated protein kinase-1 (MEK-1) by using [gamma-33P]-ATP] as radioligand				Bioorg Med Chem Lett 14: 4319-21 (2004) Article DOI: 10.1016/j.bmcl.2004.05.079 BindingDB Entry DOI: 10.7270/Q2ZP45MV
Michigan State University Curated by ChEMBL					More data for this Ligand-Target Pair
Serine/threonine-protein kinase CHK2 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	183	n/a	n/a	n/a	n/a	n/a	n/a
Michigan State University Curated by ChEMBL					Assay Description In vitro inhibitory concentration against checkpoint kinase 2 (Chk2) by using [gamma-33P]-ATP] as radioligand				Bioorg Med Chem Lett 14: 4319-21 (2004) Article DOI: 10.1016/j.bmcl.2004.05.079 BindingDB Entry DOI: 10.7270/Q2ZP45MV
Michigan State University Curated by ChEMBL					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM16591 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	353	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor compound in the presence ATP/[gamma-33P] ATP. 33P ...				Bioorg Med Chem 14: 1792-804 (2006) Article DOI: 10.1016/j.bmc.2005.10.022 BindingDB Entry DOI: 10.7270/Q2154F9K
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair