< Back to small molecule database

US10280149, Example 136a

E3L017220
Internal ID: BDB017220
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017220/BDB017220.sdf
Basic Properties
Compound ID
E3L017220
Internal ID
BDB017220
Molecular formula
C22H27NO2
Molecular weight
337.463000
Exact mass
337.204179
XLogP
4.3991
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
ANLDPHOWYDOFHS-QRWLVFNGSA-N
SMILES
COc1cccc2cc(C(=O)[C@H]3CN(CC4CC4)CC[C@H]3C)ccc12
Aliases
BDBM383622 (preferred) US10280149, Example 136a (source_name) BDBM383622 (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:BDBM383622 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383622 Open - 10.7270/Q2VD71SW
PubChem CID121479156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2cc(C(=O)[C@H]3CN(CC4CC4)CC[C@H]3C)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017220/BDB017220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017220/BDB017220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017220/BDB017220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017220/BDB017220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017220/BDB017220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383622 IC50 41 nM High DOI: 10.7270/Q2VD71SW 1