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BDBM50339398

E3L053093
Internal ID: BDB053093
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053093/BDB053093.sdf
Basic Properties
Compound ID
E3L053093
Internal ID
BDB053093
Molecular formula
C26H23ClN2O5
Molecular weight
478.932000
Exact mass
478.129550
XLogP
4.8944
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
FWMIQNMFNBHEKJ-AREMUKBSSA-N
SMILES
O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50339398 (preferred) 1H-Isoindol-1-one, 3-(4-chlorophenyl)-2,3-dihydro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-, (3R)- (source_name) BDBM50339398 (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:BDBM50339398 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339398 Open - 10.1016/j.ejmech.2019.05.018; 10.1021/jm1011929 PMID: 31100649; 21314128
PubChem CID53322462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2[C@](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/BDB053093/BDB053093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053093/BDB053093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053093/BDB053093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053093/BDB053093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053093/BDB053093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339398 IC50 170 nM Moderate DOI: 10.1021/jm1011929
PMID: 21314128 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339398 Ki 170 nM Moderate DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1