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Unc0379

E3L044954
Internal ID: BDB044954
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB044954/BDB044954.sdf
Basic Properties
Compound ID
E3L044954
Internal ID
BDB044954
Molecular formula
C23H35N5O2
Molecular weight
413.566000
Exact mass
413.279075
XLogP
3.9252
TPSA
62.7500
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WEXCGGWTIDNVNT-UHFFFAOYSA-N
SMILES
COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
Aliases
BDBM50051117 (preferred) Unc0379 (source_name) BDBM50051117 (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:BDBM50051117 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50051117 Open - 10.1021/jm500871s PMID: 25032507
PubChem CID78357767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044954/BDB044954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044954/BDB044954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044954/BDB044954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044954/BDB044954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044954/BDB044954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50051117 IC50 >100000 nM Low DOI: 10.1021/jm500871s
PMID: 25032507 		1