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BDBM50496343

E3L057781
Internal ID: BDB057781
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057781/BDB057781.sdf
Basic Properties
Compound ID
E3L057781
Internal ID
BDB057781
Molecular formula
C26H32N2O2
Molecular weight
404.554000
Exact mass
404.246378
XLogP
4.7271
TPSA
56.4900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
WNMLKDFEBXLYRH-UHFFFAOYSA-N
SMILES
N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCC3)CC2)cc1
Aliases
BDBM50496343 (preferred) 4-[3-[4-(Cyclobutyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile (source_name) BDBM50496343 (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:BDBM50496343 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496343 Open - 10.7270/Q2VQ37HC
PubChem CID49791894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057781/BDB057781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057781/BDB057781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057781/BDB057781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057781/BDB057781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057781/BDB057781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM50496343 IC50 4000 nM Low DOI: 10.7270/Q2VQ37HC 1