< Back to small molecule database

BDBM787686

E3L042900
Internal ID: BDB042900
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042900/BDB042900.sdf
Basic Properties
Compound ID
E3L042900
Internal ID
BDB042900
Molecular formula
C31H48FN7O2
Molecular weight
569.770000
Exact mass
569.385352
XLogP
4.9421
TPSA
77.9300
HBA / HBD
8 / 0
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
JHZNQRHFDIODOT-AREMUKBSSA-N
SMILES
CCN(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
Aliases
BDBM787686 (preferred) N-ethyl-2-[[5-[2-[(3R)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787686 (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:BDBM787686 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787686 Open - 10.7270/Q2V98DVP
PubChem CID156531628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042900/BDB042900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042900/BDB042900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042900/BDB042900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042900/BDB042900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042900/BDB042900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787686 IC50 15 nM High DOI: 10.7270/Q2V98DVP 1