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N-(4-fluorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide

E3L002185
Internal ID: BDB002185
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002185/BDB002185.sdf
Basic Properties
Compound ID
E3L002185
Internal ID
BDB002185
Molecular formula
C19H13FN2O5S
Molecular weight
400.387000
Exact mass
400.052921
XLogP
3.8190
TPSA
106.3800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
AZTWWKXBXWDVRB-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
Aliases
BDBM43392 (preferred) N-(4-fluorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide (source_name) BDBM43392 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43392 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43392 Open - 10.7270/Q21J984Z
PubChem CID1310552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002185/BDB002185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002185/BDB002185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002185/BDB002185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002185/BDB002185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002185/BDB002185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43392 EC50 530 nM Moderate DOI: 10.7270/Q21J984Z 1