< Back to small molecule database

US10280149, Example 55

E3L017145
Internal ID: BDB017145
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017145/BDB017145.sdf
Basic Properties
Compound ID
E3L017145
Internal ID
BDB017145
Molecular formula
C23H26N2O2
Molecular weight
362.473000
Exact mass
362.199428
XLogP
4.3617
TPSA
53.3300
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
FYBQNEKPUGASSS-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)C3CCCN(C4CCC4)C3)ccc2c1CC#N
Aliases
BDBM383546 (preferred) US10280149, Example 55 (source_name) BDBM383546 (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:BDBM383546 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383546 Open - 10.7270/Q2VD71SW
PubChem CID121473863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)C3CCCN(C4CCC4)C3)ccc2c1CC#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017145/BDB017145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017145/BDB017145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017145/BDB017145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017145/BDB017145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017145/BDB017145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383546 IC50 13 nM High DOI: 10.7270/Q2VD71SW 1