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BDBM50496338

E3L057778
Internal ID: BDB057778
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057778/BDB057778.sdf
Basic Properties
Compound ID
E3L057778
Internal ID
BDB057778
Molecular formula
C26H34N2O2
Molecular weight
406.570000
Exact mass
406.262028
XLogP
5.1172
TPSA
56.4900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 15300.00000000 nM
1 activity record(s) imported
InChIKey
JJAPANZDGHTBJO-UHFFFAOYSA-N
SMILES
CCCCC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
Aliases
BDBM50496338 (preferred) 4-[3-[4-(1-Hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile (source_name) BDBM50496338 (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:BDBM50496338 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496338 Open - 10.7270/Q2VQ37HC
PubChem CID46926614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057778/BDB057778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057778/BDB057778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057778/BDB057778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057778/BDB057778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057778/BDB057778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM50496338 IC50 15300 nM Low DOI: 10.7270/Q2VQ37HC 1