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US10280149, Example 185a

E3L017300
Internal ID: BDB017300
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017300/BDB017300.sdf
Basic Properties
Compound ID
E3L017300
Internal ID
BDB017300
Molecular formula
C27H34N2O2
Molecular weight
418.581000
Exact mass
418.262028
XLogP
5.6339
TPSA
53.3300
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
YVUIBGTZPAIITR-CJFMBICVSA-N
SMILES
COc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3CC(C)C)ccc2c1CC#N
Aliases
BDBM383702 (preferred) US10280149, Example 185a (source_name) BDBM383702 (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:BDBM383702 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383702 Open - 10.7270/Q2VD71SW
PubChem CID121479080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3CC(C)C)ccc2c1CC#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017300/BDB017300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017300/BDB017300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017300/BDB017300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017300/BDB017300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017300/BDB017300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383702 IC50 54 nM High DOI: 10.7270/Q2VD71SW 1