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BDBM111546

E3L004472
Internal ID: BDB004472
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004472/BDB004472.sdf
Basic Properties
Compound ID
E3L004472
Internal ID
BDB004472
Molecular formula
C27H25ClN2O5
Molecular weight
492.959000
Exact mass
492.145200
XLogP
5.2028
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 274.00000000 nM
1 activity record(s) imported
InChIKey
JRJAXLIKCKAKBZ-UHFFFAOYSA-N
SMILES
Cc1cccc2c1C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
Aliases
BDBM111546 (preferred) 3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (source_name) BDBM111546 (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:BDBM111546 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111546 Open - 10.7270/Q27D2STZ
PubChem CID44595745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004472/BDB004472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004472/BDB004472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004472/BDB004472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004472/BDB004472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004472/BDB004472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111546 IC50 274 nM Moderate DOI: 10.7270/Q27D2STZ 1