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US10280149, Example 152

E3L017253
Internal ID: BDB017253
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017253/BDB017253.sdf
Basic Properties
Compound ID
E3L017253
Internal ID
BDB017253
Molecular formula
C21H25NO2
Molecular weight
323.436000
Exact mass
323.188529
XLogP
3.6368
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 234.00000000 nM
1 activity record(s) imported
InChIKey
FNUQIBGICVFJRP-UHFFFAOYSA-N
SMILES
O=C(c1ccc2cc(CO)ccc2c1)C1CCCN(CC2CC2)C1
Aliases
BDBM383655 (preferred) US10280149, Example 152 (source_name) BDBM383655 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM383655 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383655 Open - 10.7270/Q2VD71SW
PubChem CID121473792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2cc(CO)ccc2c1)C1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017253/BDB017253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017253/BDB017253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017253/BDB017253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017253/BDB017253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017253/BDB017253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383655 IC50 234 nM Moderate DOI: 10.7270/Q2VD71SW 1