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BDBM787635

E3L042858
Internal ID: BDB042858
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042858/BDB042858.sdf
Basic Properties
Compound ID
E3L042858
Internal ID
BDB042858
Molecular formula
C26H38FN7O2
Molecular weight
499.635000
Exact mass
499.307102
XLogP
3.1689
TPSA
100.7100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
DCWOLQRIQKZEQR-NRFANRHFSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@@H](CN)C(C)C)C2)C(C)C
Aliases
BDBM787635 (preferred) 2-[[5-[2-[(2R)-1-amino-3-methylbutan-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787635 (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:BDBM787635 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787635 Open - 10.7270/Q2V98DVP
PubChem CID156531372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@@H](CN)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042858/BDB042858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042858/BDB042858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042858/BDB042858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042858/BDB042858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042858/BDB042858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787635 IC50 1200 nM Low DOI: 10.7270/Q2V98DVP 1