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[1-(3-Phenoxypropyl)-4-piperidinyl]-diphenylmethanol

E3L057779
Internal ID: BDB057779
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057779/BDB057779.sdf
Basic Properties
Compound ID
E3L057779
Internal ID
BDB057779
Molecular formula
C27H31NO2
Molecular weight
401.550000
Exact mass
401.235479
XLogP
5.1036
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
CDZBEJLJZGBKFJ-UHFFFAOYSA-N
SMILES
OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccccc2)CC1
Aliases
BDBM50496339 (preferred) [1-(3-Phenoxypropyl)-4-piperidinyl]-diphenylmethanol (source_name) BDBM50496339 (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:BDBM50496339 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496339 Open - 10.7270/Q2VQ37HC
PubChem CID23036271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057779/BDB057779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057779/BDB057779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057779/BDB057779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057779/BDB057779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057779/BDB057779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM50496339 IC50 >250000 nM Low DOI: 10.7270/Q2VQ37HC 1