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BDBM787669

E3L042887
Internal ID: BDB042887
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042887/BDB042887.sdf
Basic Properties
Compound ID
E3L042887
Internal ID
BDB042887
Molecular formula
C33H51FN6O3
Molecular weight
598.808000
Exact mass
598.400668
XLogP
5.1736
TPSA
74.2700
HBA / HBD
8 / 0
Rotatable bonds
15
Heavy atoms / rings
43 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
QEEXMEYJDQDSAZ-NDEPHWFRSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nnccc1N1CCC2(C1)CN([C@@H](CCCN(C)CCOC)C(C)C)C2)C(C)C
Aliases
BDBM787669 (preferred) N-ethyl-5-fluoro-2-[4-[2-[(3S)-6-[2-methoxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]pyridazin-3-yl]oxy-N-propan-2-ylbenzamide (source_name) BDBM787669 (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:BDBM787669 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787669 Open - 10.7270/Q2V98DVP
PubChem CID156531825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nnccc1N1CCC2(C1)CN([C@@H](CCCN(C)CCOC)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042887/BDB042887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042887/BDB042887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042887/BDB042887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042887/BDB042887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042887/BDB042887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787669 IC50 >1000 nM Moderate DOI: 10.7270/Q2V98DVP 1