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BDBM383594

E3L017192
Internal ID: BDB017192
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017192/BDB017192.sdf
Basic Properties
Compound ID
E3L017192
Internal ID
BDB017192
Molecular formula
C17H23NO2
Molecular weight
273.376000
Exact mass
273.172879
XLogP
2.9999
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
SYNRMMCHWVQSGS-CQSZACIVSA-N
SMILES
COc1ccccc1C(=O)[C@@H]1CCCN(CC2CC2)C1
Aliases
BDBM383594 (preferred) (1-(Cyclopropylmethyl)piperidin-3-yl)(2-methoxyphenyl)methanone (source_name) BDBM383594 (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:BDBM383594 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383594 Open - 10.7270/Q2VD71SW
PubChem CID121479043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)[C@@H]1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017192/BDB017192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017192/BDB017192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017192/BDB017192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017192/BDB017192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017192/BDB017192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383594 IC50 3100 nM Low DOI: 10.7270/Q2VD71SW 1