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BDBM111559

E3L004483
Internal ID: BDB004483
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004483/BDB004483.sdf
Basic Properties
Compound ID
E3L004483
Internal ID
BDB004483
Molecular formula
C26H23ClINO3
Molecular weight
559.831000
Exact mass
559.041119
XLogP
5.5908
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
UUMATCHVJQJMCG-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(I)cc1
Aliases
BDBM111559 (preferred) (+/-)-3-(4-Chlorophenyl)-3-(1-hydroxymethylcyclopropylmethoxy)-2-(4-iodobenzyl)-2,3-dihydroisoindol-1-one (source_name) BDBM111559 (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:BDBM111559 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111559 Open - 10.7270/Q27D2STZ
PubChem CID51350786 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)N1Cc1ccc(I)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004483/BDB004483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004483/BDB004483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004483/BDB004483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004483/BDB004483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004483/BDB004483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111559 IC50 1500 nM Low DOI: 10.7270/Q27D2STZ 1