< Back to small molecule database

US10280149, Example 68

E3L017158
Internal ID: BDB017158
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017158/BDB017158.sdf
Basic Properties
Compound ID
E3L017158
Internal ID
BDB017158
Molecular formula
C21H27NO2
Molecular weight
325.452000
Exact mass
325.204179
XLogP
4.1978
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 76.00000000 nM
1 activity record(s) imported
InChIKey
BUXHPJZADADCRI-UHFFFAOYSA-N
SMILES
CCCN1CCCC(C(=O)c2cc(C(C)O)c3ccccc3c2)C1
Aliases
BDBM383559 (preferred) US10280149, Example 68 (source_name) BDBM383559 (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:BDBM383559 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383559 Open - 10.7270/Q2VD71SW
PubChem CID121478993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCCC(C(=O)c2cc(C(C)O)c3ccccc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017158/BDB017158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017158/BDB017158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017158/BDB017158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017158/BDB017158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017158/BDB017158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383559 IC50 76 nM High DOI: 10.7270/Q2VD71SW 1