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BDBM628614

E3L031416
Internal ID: BDB031416
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031416/BDB031416.sdf
Basic Properties
Compound ID
E3L031416
Internal ID
BDB031416
Molecular formula
C27H26Cl2N2O5S
Molecular weight
561.487000
Exact mass
560.093948
XLogP
4.6766
TPSA
96.8000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
GNSVNDPZIYSMAM-AJTFRIOCSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
Aliases
BDBM628614 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(3R)-1,1-dioxothiolan-3-yl]oxy-6-(2-hydroxypropan-2-yl)isoindol-1-one (source_name) BDBM628614 (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:BDBM628614 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628614 Open - 10.7270/Q2FJ2MZX
PubChem CID169490040 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(O[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031416/BDB031416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031416/BDB031416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031416/BDB031416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031416/BDB031416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031416/BDB031416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628614 IC50 41 nM High DOI: 10.7270/Q2FJ2MZX 1