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(3-Chlorophenyl)(1-cyclopentyl-3-piperidinyl)methanone

E3L017098
Internal ID: BDB017098
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017098/BDB017098.sdf
Basic Properties
Compound ID
E3L017098
Internal ID
BDB017098
Molecular formula
C17H22ClNO
Molecular weight
291.822000
Exact mass
291.138992
XLogP
4.1773
TPSA
20.3100
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
RJZUIWNAWGHYLY-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cl)c1)C1CCCN(C2CCCC2)C1
Aliases
BDBM383499 (preferred) (3-Chlorophenyl)(1-cyclopentyl-3-piperidinyl)methanone (source_name) BDBM383499 (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:BDBM383499 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383499 Open - 10.7270/Q2VD71SW
PubChem CID45229652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cl)c1)C1CCCN(C2CCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017098/BDB017098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017098/BDB017098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017098/BDB017098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017098/BDB017098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017098/BDB017098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383499 IC50 23000 nM Low DOI: 10.7270/Q2VD71SW 1