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BDBM263938

E3L012277
Internal ID: BDB012277
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012277/BDB012277.sdf
Basic Properties
Compound ID
E3L012277
Internal ID
BDB012277
Molecular formula
C16H13N3O3
Molecular weight
295.298000
Exact mass
295.095691
XLogP
2.2619
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
GAAWGDKZMZYRLG-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nc(Cc3ccccc3)cc2O)c1
Aliases
BDBM263938 (preferred) BDBM263938 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM263938 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM263938 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263938 Open - 10.7270/Q29Z9762
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nc(Cc3ccccc3)cc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012277/BDB012277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012277/BDB012277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012277/BDB012277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012277/BDB012277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012277/BDB012277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM263938 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263938 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1