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BDBM50339365

E3L053061
Internal ID: BDB053061
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053061/BDB053061.sdf
Basic Properties
Compound ID
E3L053061
Internal ID
BDB053061
Molecular formula
C29H29ClN2O5
Molecular weight
521.013000
Exact mass
520.176500
XLogP
6.2056
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
PLMKMNORAQBERX-QMKXWPMSSA-N
SMILES
O=C1c2ccccc2C(O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50339365 (preferred) BDBM50339365 (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:BDBM50339365 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339365 Open - 10.1021/jm1011929 PMID: 21314128
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053061/BDB053061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053061/BDB053061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053061/BDB053061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053061/BDB053061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053061/BDB053061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339365 IC50 380 nM Moderate DOI: 10.1021/jm1011929
PMID: 21314128 		1