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BDBM50496342

E3L057780
Internal ID: BDB057780
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057780/BDB057780.sdf
Basic Properties
Compound ID
E3L057780
Internal ID
BDB057780
Molecular formula
C28H30N2O3
Molecular weight
442.559000
Exact mass
442.225643
XLogP
3.9461
TPSA
76.7200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 12800.00000000 nM
1 activity record(s) imported
InChIKey
FUXZYKBZWQNXAX-UHFFFAOYSA-N
SMILES
N#Cc1ccc(OCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Aliases
BDBM50496342 (preferred) 4-[2-Hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile (source_name) BDBM50496342 (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:BDBM50496342 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496342 Open - 10.7270/Q2VQ37HC
PubChem CID4831277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(OCC(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057780/BDB057780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057780/BDB057780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057780/BDB057780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057780/BDB057780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057780/BDB057780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM50496342 IC50 12800 nM Low DOI: 10.7270/Q2VQ37HC 1