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US10280149, Example 90

E3L017171
Internal ID: BDB017171
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017171/BDB017171.sdf
Basic Properties
Compound ID
E3L017171
Internal ID
BDB017171
Molecular formula
C17H26N2O
Molecular weight
274.408000
Exact mass
274.204513
XLogP
3.0573
TPSA
23.5500
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
QPBQWQIPONBBLZ-UHFFFAOYSA-N
SMILES
CCCN1CCCC(C(=O)c2cccc(N(C)C)c2)C1
Aliases
BDBM383573 (preferred) US10280149, Example 90 (source_name) BDBM383573 (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:BDBM383573 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383573 Open - 10.7270/Q2VD71SW
PubChem CID121479129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCCC(C(=O)c2cccc(N(C)C)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017171/BDB017171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017171/BDB017171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017171/BDB017171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017171/BDB017171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017171/BDB017171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383573 IC50 1600 nM Low DOI: 10.7270/Q2VD71SW 1