BindingDB PrimarySearch

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SMILES: OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1

InChI Key: InChIKey=UQHINZSKNAAVOZ-UHFFFAOYSA-N

PDB links: 2 PDB IDs match this monomer. 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 14800
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))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.09E+4	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Chk1 kinase activity was assayed in reaction buffer containing substrate peptide, enzyme, and inhibitor in the presence of 100uM ATP/[gamma-33P] ATP....				J Med Chem 48: 4332-45 (2005) Article DOI: 10.1021/jm049022c BindingDB Entry DOI: 10.7270/Q2WW7FXS
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Human CDK1 kinase activity was assayed in reaction buffer containing substrate Histone H1, enzyme, and inhibitor in the presence of 100uM ATP/[gamma-...				J Med Chem 48: 4332-45 (2005) Article DOI: 10.1021/jm049022c BindingDB Entry DOI: 10.7270/Q2WW7FXS
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha (Homo sapiens (Human))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	7.5	30
Vernalis (R&D) Ltd					Assay Description Human PKA kinase activity was assayed in reaction buffer containing substrate Kemptide, enzyme, and inhibitor in the presence of 100uM ATP/[gamma-33P...				J Med Chem 48: 4332-45 (2005) Article DOI: 10.1021/jm049022c BindingDB Entry DOI: 10.7270/Q2WW7FXS
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sejong University Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha using [gamma32P]ATP by radiometric kinase assay				Bioorg Med Chem Lett 22: 4946-50 (2012) Article DOI: 10.1016/j.bmcl.2012.06.041 BindingDB Entry DOI: 10.7270/Q25Q4X5B
Sejong University Curated by ChEMBL					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	273	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Inhibition of Aurora kinase A (unknown origin)				J Med Chem 56: 5247-60 (2014) Article DOI: 10.1021/jm4006059 BindingDB Entry DOI: 10.7270/Q2J104K6
National Health Research Institutes Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sejong University Curated by ChEMBL					Assay Description Inhibition of MEK1 using [gamma32P]ATP by radiometric kinase assay				Bioorg Med Chem Lett 22: 4946-50 (2012) Article DOI: 10.1016/j.bmcl.2012.06.041 BindingDB Entry DOI: 10.7270/Q25Q4X5B
Sejong University Curated by ChEMBL					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM14800 (2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...) Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	309	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Inhibition of Aurora A				J Med Chem 53: 4980-8 (2010) Checked by Author Article DOI: 10.1021/jm1000198 BindingDB Entry DOI: 10.7270/Q2Z60P87
National Health Research Institutes Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)