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BDBM50534529

E3L059721
Internal ID: BDB059721
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059721/BDB059721.sdf
Basic Properties
Compound ID
E3L059721
Internal ID
BDB059721
Molecular formula
C11H11N3O3
Molecular weight
233.227000
Exact mass
233.080041
XLogP
0.3784
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
RTMUDFJHLBNEDM-UHFFFAOYSA-N
SMILES
CCNC(=O)c1c(O)c2ccncc2[nH]c1=O
Aliases
BDBM50534529 (preferred) N-ethyl-4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carboxamide (source_name) BDBM50534529 (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:BDBM50534529 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534529 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID121488114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1c(O)c2ccncc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059721/BDB059721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059721/BDB059721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059721/BDB059721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059721/BDB059721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059721/BDB059721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534529 IC50 50 nM High DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1