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BDBM264085

E3L012413
Internal ID: BDB012413
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012413/BDB012413.sdf
Basic Properties
Compound ID
E3L012413
Internal ID
BDB012413
Molecular formula
C18H16ClN3O3
Molecular weight
357.797000
Exact mass
357.088019
XLogP
3.6504
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
KZVFIAJADGKVPK-UHFFFAOYSA-N
SMILES
CC(C)(c1ccc(Cl)cc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1
Aliases
BDBM264085 (preferred) BDBM264085 (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:BDBM264085 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264085 Open - 10.7270/Q29Z9762
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(c1ccc(Cl)cc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012413/BDB012413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012413/BDB012413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012413/BDB012413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012413/BDB012413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012413/BDB012413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM264085 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1