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US10280149, Example 140a

E3L017230
Internal ID: BDB017230
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017230/BDB017230.sdf
Basic Properties
Compound ID
E3L017230
Internal ID
BDB017230
Molecular formula
C24H31NO2
Molecular weight
365.517000
Exact mass
365.235479
XLogP
5.3218
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
YIVSFDMPCQRXPT-LIXIDFRTSA-N
SMILES
CCC[C@@H]1CCN(C2CCC2)CC1C(=O)c1ccc2cc(OC)ccc2c1
Aliases
BDBM383632 (preferred) US10280149, Example 140a (source_name) BDBM383632 (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:BDBM383632 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383632 Open - 10.7270/Q2VD71SW
PubChem CID134195597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@@H]1CCN(C2CCC2)CC1C(=O)c1ccc2cc(OC)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017230/BDB017230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017230/BDB017230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017230/BDB017230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017230/BDB017230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017230/BDB017230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383632 IC50 310 nM Moderate DOI: 10.7270/Q2VD71SW 1