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BDBM215322

E3L009805
Internal ID: BDB009805
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009805/BDB009805.sdf
Basic Properties
Compound ID
E3L009805
Internal ID
BDB009805
Molecular formula
C34H38Cl2N2O6S
Molecular weight
673.659000
Exact mass
672.182763
XLogP
6.7806
TPSA
104.2200
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
YRLUTAIFRDBPFM-JIWQRGMRSA-N
SMILES
COc1cccc(CN(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(C)(=O)=O)c1
Aliases
BDBM215322 (preferred) BDBM215322 (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:BDBM215322 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215322 Open - 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009805/BDB009805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009805/BDB009805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009805/BDB009805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009805/BDB009805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009805/BDB009805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215322 IC50 1.5 nM Very high DOI: 10.7270/Q29022M2 1