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BDBM50496336

E3L057776
Internal ID: BDB057776
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057776/BDB057776.sdf
Basic Properties
Compound ID
E3L057776
Internal ID
BDB057776
Molecular formula
C28H36N2O2
Molecular weight
432.608000
Exact mass
432.277678
XLogP
5.5073
TPSA
56.4900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
LBGOREZSMURYIQ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCCC3)CC2)cc1
Aliases
BDBM50496336 (preferred) 4-[3-[4-(Cyclohexyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile (source_name) BDBM50496336 (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:BDBM50496336 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496336 Open - 10.7270/Q2VQ37HC
PubChem CID46926634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCCC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057776/BDB057776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057776/BDB057776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057776/BDB057776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057776/BDB057776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057776/BDB057776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM50496336 IC50 1700 nM Low DOI: 10.7270/Q2VQ37HC 1