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BDBM383599

E3L017197
Internal ID: BDB017197
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017197/BDB017197.sdf
Basic Properties
Compound ID
E3L017197
Internal ID
BDB017197
Molecular formula
C16H20ClNO
Molecular weight
277.795000
Exact mass
277.123342
XLogP
3.6447
TPSA
20.3100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
XPTRLEZYRSIUQA-CQSZACIVSA-N
SMILES
O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(CC2CC2)C1
Aliases
BDBM383599 (preferred) (4-Chlorophenyl)(1-(cyclopropylmethyl)piperidin-3-yl)methanone (source_name) BDBM383599 (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:BDBM383599 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383599 Open - 10.7270/Q2VD71SW
PubChem CID121479016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017197/BDB017197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017197/BDB017197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017197/BDB017197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017197/BDB017197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017197/BDB017197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383599 IC50 5800 nM Low DOI: 10.7270/Q2VD71SW 1