BDBM244791 US9446064, A3

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:

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 244791   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM244791 (US9446064, A3) Show 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 |r,wU:22.24,5.4,7.12,wD:24.27,10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;.54,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-7.97,-.55,;-8.74,.78,;-9.51,-.55,;-7.2,.78,;-1.64,-2.44,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	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
Histone H3-K79 methyltransferase (DOT1L) (Homo sapiens (Human))	BDBM244791 (US9446064, A3) Show 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 |r,wU:22.24,5.4,7.12,wD:24.27,10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;.54,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-7.97,-.55,;-8.74,.78,;-9.51,-.55,;-7.2,.78,;-1.64,-2.44,)| Show InChI	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.730	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
					More data for this Ligand-Target Pair