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BDBM50481821

E3L057621
Internal ID: BDB057621
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057621/BDB057621.sdf
Basic Properties
Compound ID
E3L057621
Internal ID
BDB057621
Molecular formula
C14H14N2O3S
Molecular weight
290.344000
Exact mass
290.072513
XLogP
2.0932
TPSA
81.7500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
QJBJODDBVCLZKN-MHWRWJLKSA-N
SMILES
COc1ccccc1/C=N/c1ccc(S(N)(=O)=O)cc1
Aliases
BDBM50481821 (preferred) BDBM50481821 (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:BDBM50481821 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50481821 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481821 Open - 10.7270/Q2N01BRW PMID: 34555614
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1/C=N/c1ccc(S(N)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057621/BDB057621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057621/BDB057621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057621/BDB057621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057621/BDB057621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057621/BDB057621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50481821 IC50 30 nM High DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50481821 IC50 778 nM Moderate DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1