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BDBM111564

E3L004487
Internal ID: BDB004487
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004487/BDB004487.sdf
Basic Properties
Compound ID
E3L004487
Internal ID
BDB004487
Molecular formula
C26H23BrClNO3
Molecular weight
512.831000
Exact mass
511.054983
XLogP
5.7487
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 47000.00000000 nM
1 activity record(s) imported
InChIKey
ZYUYGLQGFUBJPC-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1
Aliases
BDBM111564 (preferred) (+/-)-2-(3-Bromobenzyl)-3-(4-chlorophenyl)-3-((1-(hydroxymethyl)cyclopropyl)methoxy)isoindolin-1-one (source_name) BDBM111564 (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:BDBM111564 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111564 Open - 10.7270/Q27D2STZ
PubChem CID51350896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004487/BDB004487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004487/BDB004487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004487/BDB004487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004487/BDB004487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004487/BDB004487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111564 IC50 47000 nM Low DOI: 10.7270/Q27D2STZ 1