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BDBM264089

E3L012417
Internal ID: BDB012417
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012417/BDB012417.sdf
Basic Properties
Compound ID
E3L012417
Internal ID
BDB012417
Molecular formula
C17H14FN3O3
Molecular weight
327.315000
Exact mass
327.101920
XLogP
2.7094
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OUHLSUWZMMWTNI-UHFFFAOYSA-N
SMILES
Cc1ccc(Cc2cc(O)n(-c3cc(C(=O)O)ccn3)n2)c(F)c1
Aliases
BDBM264089 (preferred) BDBM264089 (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:BDBM264089 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264089 Open - 10.7270/Q29Z9762
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cc2cc(O)n(-c3cc(C(=O)O)ccn3)n2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012417/BDB012417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012417/BDB012417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012417/BDB012417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012417/BDB012417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012417/BDB012417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM264089 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1