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US8618158, Ncl-00013774

E3L004473
Internal ID: BDB004473
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004473/BDB004473.sdf
Basic Properties
Compound ID
E3L004473
Internal ID
BDB004473
Molecular formula
C26H22Cl2N2O5
Molecular weight
513.377000
Exact mass
512.090577
XLogP
5.5478
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 40.00000000 nM
3 activity record(s) imported
InChIKey
DWRQUFAXBKEFJN-UHFFFAOYSA-N
SMILES
O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM111547 (preferred) US8618158, Ncl-00013774 (source_name) BDBM111547 (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:BDBM111547 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111547 Open - 10.7270/Q27D2STZ
PubChem CID44595746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004473/BDB004473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004473/BDB004473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004473/BDB004473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004473/BDB004473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004473/BDB004473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111547 IC50 40 nM High DOI: 10.7270/Q27D2STZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111547 IC50 1260 nM Low DOI: 10.7270/Q27D2STZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111547 IC50 143 nM Moderate DOI: 10.7270/Q27D2STZ 1