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BDBM50496349

E3L057784
Internal ID: BDB057784
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057784/BDB057784.sdf
Basic Properties
Compound ID
E3L057784
Internal ID
BDB057784
Molecular formula
C23H28N2O2
Molecular weight
364.489000
Exact mass
364.215078
XLogP
3.9469
TPSA
56.4900
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 295000.00000000 nM
1 activity record(s) imported
InChIKey
BEMCOBAYLGRGFI-UHFFFAOYSA-N
SMILES
CC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
Aliases
BDBM50496349 (preferred) 4-[3-[4-(1-Hydroxy-1-phenylethyl)piperidin-1-yl]propoxy]benzonitrile (source_name) BDBM50496349 (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:BDBM50496349 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496349 Open - 10.7270/Q2VQ37HC
PubChem CID46926630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057784/BDB057784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057784/BDB057784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057784/BDB057784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057784/BDB057784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057784/BDB057784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM50496349 IC50 295000 nM Low DOI: 10.7270/Q2VQ37HC 1