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BDBM628607

E3L031409
Internal ID: BDB031409
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031409/BDB031409.sdf
Basic Properties
Compound ID
E3L031409
Internal ID
BDB031409
Molecular formula
C26H26Cl2N2O5S
Molecular weight
549.476000
Exact mass
548.093948
XLogP
4.5341
TPSA
96.8000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
BGVAEISUXZWVFA-AREMUKBSSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCCS(C)(=O)=O)c1ccc(Cl)cc1
Aliases
BDBM628607 (preferred) (3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-(2-hydroxypropan-2-yl)-3-(2-methanesulfonylethoxy)-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628607 (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:BDBM628607 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628607 Open - 10.7270/Q2FJ2MZX
PubChem CID135282579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCCS(C)(=O)=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031409/BDB031409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031409/BDB031409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031409/BDB031409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031409/BDB031409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031409/BDB031409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628607 IC50 100 nM High DOI: 10.7270/Q2FJ2MZX 1