BindingDB PrimarySearch

BDBM50075098 CHEMBL3414626::US10143704, Compound A2::US9446064, A2

SMILES: CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1

InChI Key: InChIKey=LXFOLMYKSYSZQS-LURJZOHASA-N

Data: 3 KI 8 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50075098
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
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Competitive inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by...				ACS Med Chem Lett 8: 338-343 (2017) Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0800	n/a	n/a	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 human DOT1L using oligo-nucleosome/[3H]-SAM as substrate preincubated for 30 mins followed by substrate addition measured after 120 min...				J Med Chem 58: 1596-629 (2015) Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boston University Curated by ChEMBL					Assay Description Inhibition of human DOT1-like Histone H3 Methyltransferase preincubated for 30 mins followed by 3H-SAM addition and measured after 120 mins				J Med Chem 62: 10005-10025 (2019) Article DOI: 10.1021/acs.jmedchem.8b01732
Boston University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description Test compounds were serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inh...				US Patent US10143704 (2018) BindingDB Entry DOI: 10.7270/Q2FB551H
Epizyme, Inc. US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DOT1L in human MOLM13 cells assessed as suppression of HoxA9 gene after 72 hrs by luciferase reporter gene assay				ACS Med Chem Lett 8: 338-343 (2017) Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level after 72 hrs by ELISA				ACS Med Chem Lett 8: 338-343 (2017) Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	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 DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as reduction of H3K79me2 level after 4 days by ELISA method				J Med Chem 58: 1596-629 (2015) Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.5	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 DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as cell growth inhibition after 14 days by Guava Viacount assay				J Med Chem 58: 1596-629 (2015) Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone H3-K79 methyltransferase (DOT1L) (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or...				US Patent US9446064 (2016) BindingDB Entry DOI: 10.7270/Q2QZ28WH
Epizyme, Inc. US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (CHEMBL3414626 \| US10143704, Compound A2 \| US944606...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a...				ACS Med Chem Lett 8: 338-343 (2017) Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW
					More data for this Ligand-Target Pair				3D Structure (crystal)