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BDBM787769

E3L042978
Internal ID: BDB042978
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042978/BDB042978.sdf
Basic Properties
Compound ID
E3L042978
Internal ID
BDB042978
Molecular formula
C32H50FN7O3
Molecular weight
599.796000
Exact mass
599.395917
XLogP
4.5686
TPSA
87.1600
HBA / HBD
9 / 0
Rotatable bonds
15
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
WZTPHJKJDDUNQC-UHFFFAOYSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(CCCN(C)CCOC)C(C)C)C2)C1)C(C)C
Aliases
BDBM787769 (preferred) N-ethyl-5-fluoro-2-[[5-[7-[6-[2-methoxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (source_name) BDBM787769 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM787769 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787769 Open - 10.7270/Q2V98DVP
PubChem CID156531810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(C(CCCN(C)CCOC)C(C)C)C2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042978/BDB042978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042978/BDB042978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042978/BDB042978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042978/BDB042978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042978/BDB042978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787769 IC50 160 nM Moderate DOI: 10.7270/Q2V98DVP 1