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BDBM427181

E3L017958
Internal ID: BDB017958
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017958/BDB017958.sdf
Basic Properties
Compound ID
E3L017958
Internal ID
BDB017958
Molecular formula
C32H32Cl2FNO6
Molecular weight
616.513000
Exact mass
615.159071
XLogP
6.2873
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 88000.00000000 nM
1 activity record(s) imported
InChIKey
KSQHEVCOEVTEOI-CYZZXXEPSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)C2(OC)c1ccc(Cl)cc1)C1CCOCC1
Aliases
BDBM427181 (preferred) 2-[5-chloro-2-[[1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid (source_name) BDBM427181 (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:BDBM427181 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427181 Open - 10.7270/Q27H1N06
PubChem CID154733013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1CC(=O)O)C2(OC)c1ccc(Cl)cc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017958/BDB017958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017958/BDB017958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017958/BDB017958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017958/BDB017958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017958/BDB017958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427181 IC50 88000 nM Low DOI: 10.7270/Q27H1N06 1