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BDBM50481825

E3L057622
Internal ID: BDB057622
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057622/BDB057622.sdf
Basic Properties
Compound ID
E3L057622
Internal ID
BDB057622
Molecular formula
C14H13N3O4S
Molecular weight
319.342000
Exact mass
319.062677
XLogP
1.8613
TPSA
115.6600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
RODFEBSPUBMOBA-MHWRWJLKSA-N
SMILES
NS(=O)(=O)c1ccc(C/N=C/c2ccccc2[N+](=O)[O-])cc1
Aliases
BDBM50481825 (preferred) BDBM50481825 (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:BDBM50481825 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50481825 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481825 Open - 10.7270/Q2N01BRW PMID: 34555614
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(C/N=C/c2ccccc2[N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057622/BDB057622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057622/BDB057622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057622/BDB057622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057622/BDB057622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057622/BDB057622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50481825 IC50 10 nM Very high DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50481825 IC50 571 nM Moderate DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1