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BDBM787684

E3L042898
Internal ID: BDB042898
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042898/BDB042898.sdf
Basic Properties
Compound ID
E3L042898
Internal ID
BDB042898
Molecular formula
C32H50FN7O2
Molecular weight
583.797000
Exact mass
583.401002
XLogP
5.3322
TPSA
77.9300
HBA / HBD
8 / 0
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
AKEJRDWFJSZNFQ-HHHXNRCGSA-N
SMILES
CCCN(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
Aliases
BDBM787684 (preferred) N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-[methyl(propyl)amino]hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (source_name) BDBM787684 (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:BDBM787684 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787684 Open - 10.7270/Q2V98DVP
PubChem CID156531749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(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/BDB042898/BDB042898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042898/BDB042898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042898/BDB042898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042898/BDB042898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042898/BDB042898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787684 IC50 44 nM High DOI: 10.7270/Q2V98DVP 1