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2-nitro-N-(quinolin-8-yl)benzenesulfonamide

E3L003209
Internal ID: BDB003209
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003209/BDB003209.sdf
Basic Properties
Compound ID
E3L003209
Internal ID
BDB003209
Molecular formula
C15H11N3O4S
Molecular weight
329.337000
Exact mass
329.047027
XLogP
2.9438
TPSA
102.2000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 3730.00000000 nM
2 activity record(s) imported
InChIKey
YCXUFEOBLVZNAP-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
Aliases
BDBM60287 (preferred) 2-nitro-N-(quinolin-8-yl)benzenesulfonamide (source_name) BDBM60287 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM60287 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM60287 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60287 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID739449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003209/BDB003209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003209/BDB003209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003209/BDB003209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003209/BDB003209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003209/BDB003209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM60287 IC50 4370 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM60287 IC50 3730 nM Low DOI: 10.7270/Q2PG1Q6D 1