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BDBM787622

E3L042845
Internal ID: BDB042845
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042845/BDB042845.sdf
Basic Properties
Compound ID
E3L042845
Internal ID
BDB042845
Molecular formula
C31H47FN8O2
Molecular weight
582.769000
Exact mass
582.380601
XLogP
4.5371
TPSA
108.9200
HBA / HBD
9 / 1
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
MWHCVOYLLJQWHM-CSJMBUEXSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1OC1N=NC=NC1N1CCC2(C1)CN([C@H](CCCNCCC#N)C(C)C)C2)C(C)C
Aliases
BDBM787622 (preferred) (R)-2-((5(2-(6-((2-cyanoethyl)amino)-2-methylhexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl)oxy)-N-ethyl-5-fluoro-N-isopropylbenzamide (source_name) BDBM787622 (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:BDBM787622 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787622 Open - 10.7270/Q2V98DVP
PubChem CID178185573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1OC1N=NC=NC1N1CCC2(C1)CN([C@H](CCCNCCC#N)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042845/BDB042845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042845/BDB042845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042845/BDB042845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042845/BDB042845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042845/BDB042845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787622 IC50 39 nM High DOI: 10.7270/Q2V98DVP 1