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BDBM43385

E3L002178
Internal ID: BDB002178
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002178/BDB002178.sdf
Basic Properties
Compound ID
E3L002178
Internal ID
BDB002178
Molecular formula
C16H11ClN4O3
Molecular weight
342.742000
Exact mass
342.051968
XLogP
3.6862
TPSA
90.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 8840.00000000 nM
1 activity record(s) imported
InChIKey
HBDDACULCCXCBS-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
Aliases
BDBM43385 (preferred) N-(4-chlorophenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzenecarboxamide (source_name) BDBM43385 (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:BDBM43385 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43385 Open - 10.7270/Q21J984Z
PubChem CID3778594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002178/BDB002178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002178/BDB002178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002178/BDB002178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002178/BDB002178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002178/BDB002178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43385 EC50 8840 nM Low DOI: 10.7270/Q21J984Z 1