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BDBM263941

E3L012280
Internal ID: BDB012280
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012280/BDB012280.sdf
Basic Properties
Compound ID
E3L012280
Internal ID
BDB012280
Molecular formula
C9H7N3O3
Molecular weight
205.173000
Exact mass
205.048741
XLogP
0.6711
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
TWWVYJCIKYFEJM-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2O)c1
Aliases
BDBM263941 (preferred) BDBM263941 (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:BDBM263941 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:BDBM263941 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263941 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(-n2nccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012280/BDB012280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012280/BDB012280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012280/BDB012280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012280/BDB012280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012280/BDB012280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM263941 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263941 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1