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US8618158, Ncl-00010485

E3L004459
Internal ID: BDB004459
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004459/BDB004459.sdf
Basic Properties
Compound ID
E3L004459
Internal ID
BDB004459
Molecular formula
C21H14ClFN2O4
Molecular weight
412.804000
Exact mass
412.062613
XLogP
4.2367
TPSA
83.6800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3760.00000000 nM
1 activity record(s) imported
InChIKey
YOFHXZDPFMXUSQ-UHFFFAOYSA-N
SMILES
O=C1c2ccc(F)cc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM111533 (preferred) US8618158, Ncl-00010485 (source_name) BDBM111533 (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:BDBM111533 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111533 Open - 10.7270/Q27D2STZ
PubChem CID58433808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(F)cc2C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004459/BDB004459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004459/BDB004459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004459/BDB004459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004459/BDB004459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004459/BDB004459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111533 IC50 3760 nM Low DOI: 10.7270/Q27D2STZ 1