< Back to small molecule database

BDBM263933

E3L012272
Internal ID: BDB012272
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012272/BDB012272.sdf
Basic Properties
Compound ID
E3L012272
Internal ID
BDB012272
Molecular formula
C11H11N3O3
Molecular weight
233.227000
Exact mass
233.080041
XLogP
1.2879
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
ZTSZMVPLKHSHGA-UHFFFAOYSA-N
SMILES
Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1C
Aliases
BDBM263933 (preferred) BDBM263933 (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:BDBM263933 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:BDBM263933 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263933 Open - 10.7270/Q29Z9762
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012272/BDB012272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012272/BDB012272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012272/BDB012272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012272/BDB012272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012272/BDB012272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM263933 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263933 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1