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BDBM787792

E3L042996
Internal ID: BDB042996
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042996/BDB042996.sdf
Basic Properties
Compound ID
E3L042996
Internal ID
BDB042996
Molecular formula
C31H48FN7O3
Molecular weight
585.769000
Exact mass
585.380267
XLogP
3.9113
TPSA
98.1600
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
HGNXEODCTLZEEQ-AHWVRZQESA-N
SMILES
CC(C)[C@H](C[C@H](O)CN(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
Aliases
BDBM787792 (preferred) 2-[[5-[2-[(3S,5S)-6-(dimethylamino)-5-hydroxy-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (source_name) BDBM787792 (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:BDBM787792 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787792 Open - 10.7270/Q2V98DVP
PubChem CID156531480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](C[C@H](O)CN(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042996/BDB042996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042996/BDB042996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042996/BDB042996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042996/BDB042996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042996/BDB042996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787792 IC50 360 nM Moderate DOI: 10.7270/Q2V98DVP 1