BindingDB PrimarySearch

BDBM104963 CHEMBL507361::US8575391, Q

SMILES: OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

InChI Key: InChIKey=SUDAHWBOROXANE-SECBINFHSA-N

Data: 15 IC50 2 Kd

PDB links: 5 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 104963
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
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Seiyaku Kabushiki Kaisha US Patent					Assay Description Inhibition assay using MEK kinase.				US Patent US8575391 (2013) BindingDB Entry DOI: 10.7270/Q22B8WPF
Chugai Seiyaku Kabushiki Kaisha US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of recombinant full length human His-tagged MEK2 expressed in baculovirus expression system using ERK K52R dead variant as substrate prein...				J Med Chem 62: 10897-10911 (2019) Article DOI: 10.1021/acs.jmedchem.9b01528
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay				J Med Chem 57: 8817-26 (2014) Article DOI: 10.1021/jm500847m BindingDB Entry DOI: 10.7270/Q2Q52R6D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay				J Med Chem 57: 8817-26 (2014) Article DOI: 10.1021/jm500847m BindingDB Entry DOI: 10.7270/Q2Q52R6D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay				J Med Chem 57: 8817-26 (2014) Article DOI: 10.1021/jm500847m BindingDB Entry DOI: 10.7270/Q2Q52R6D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare AG Curated by ChEMBL					Assay Description Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis				Bioorg Med Chem Lett 26: 186-93 (2015) BindingDB Entry DOI: 10.7270/Q26M38NN
Bayer HealthCare AG Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
The University of Michigan Medical School Curated by ChEMBL					Assay Description Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...				J Med Chem 59: 2512-22 (2016) BindingDB Entry DOI: 10.7270/Q2FB54W9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Health Science Center Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay				Bioorg Med Chem 24: 3472-82 (2016) BindingDB Entry DOI: 10.7270/Q251415P
Peking University Health Science Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to MEK1 by surface plasmon resonance in absence of ATP				Bioorg Med Chem Lett 21: 1795-801 (2011) Article DOI: 10.1016/j.bmcl.2011.01.062 BindingDB Entry DOI: 10.7270/Q2R49R27
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to MEK1 by surface plasmon resonance in presence of ATP				Bioorg Med Chem Lett 21: 1795-801 (2011) Article DOI: 10.1016/j.bmcl.2011.01.062 BindingDB Entry DOI: 10.7270/Q2R49R27
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 8 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Fluo-Ahx-AGAGSGQLIDSNleANSFVGTR-NH2 as substrate after 60 mins by calipe...				J Med Chem 59: 7544-60 (2016) BindingDB Entry DOI: 10.7270/Q29P33MR
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged MEK1 expressed in baculovirus infected Sf9 insect cells using inactive ERK2 as substrate preincubated for ...				ACS Med Chem Lett 8: 808-813 (2017) Article DOI: 10.1021/acsmedchemlett.7b00111 BindingDB Entry DOI: 10.7270/Q29W0J00
University of Michigan Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Mus musculus)	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of MEK1 in mouse colon 26 cells assessed as reduction in ERK1/2 phosphorylation after 1 hr by Western blot analysis				ACS Med Chem Lett 8: 808-813 (2017) Article DOI: 10.1021/acsmedchemlett.7b00111 BindingDB Entry DOI: 10.7270/Q29W0J00
University of Michigan Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare AG Curated by ChEMBL					Assay Description Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 2384-90 (2013) Article DOI: 10.1016/j.bmcl.2013.02.028 BindingDB Entry DOI: 10.7270/Q2Z89GBR
Bayer HealthCare AG Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of recombinant full length human His-tagged MEK1 expressed in baculovirus expression system using ERK K52R dead variant as substrate prein...				J Med Chem 62: 10897-10911 (2019) Article DOI: 10.1021/acs.jmedchem.9b01528
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 \| US8575391, Q) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay				J Med Chem 57: 8817-26 (2014) Article DOI: 10.1021/jm500847m BindingDB Entry DOI: 10.7270/Q2Q52R6D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair