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BDBM383591

E3L017189
Internal ID: BDB017189
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017189/BDB017189.sdf
Basic Properties
Compound ID
E3L017189
Internal ID
BDB017189
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 1300.00000000 nM
1 activity record(s) imported
InChIKey
VNWQPWKGTWDASM-HNNXBMFYSA-N
SMILES
COc1cccc(C(=O)[C@H]2CCCN(CC3CC3)C2)c1
Aliases
BDBM383591 (preferred) (1-(Cyclopropylmethyl)piperidin-3-yl)(3-methoxyphenyl)methanone (source_name) BDBM383591 (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:BDBM383591 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383591 Open - 10.7270/Q2VD71SW
PubChem CID121478992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)[C@H]2CCCN(CC3CC3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017189/BDB017189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017189/BDB017189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017189/BDB017189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017189/BDB017189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017189/BDB017189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383591 IC50 1300 nM Low DOI: 10.7270/Q2VD71SW 1