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BDBM215321

E3L009804
Internal ID: BDB009804
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009804/BDB009804.sdf
Basic Properties
Compound ID
E3L009804
Internal ID
BDB009804
Molecular formula
C31H34Cl2N2O5S2
Molecular weight
649.662000
Exact mass
648.128620
XLogP
6.8335
TPSA
94.9900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
ZEZSLCXUXYDVBE-WNNCOPHBSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(Cc2cccs2)S(C)(=O)=O)C2CC2)C1=O
Aliases
BDBM215321 (preferred) BDBM215321 (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:BDBM215321 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215321 Open - 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(Cc2cccs2)S(C)(=O)=O)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009804/BDB009804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009804/BDB009804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009804/BDB009804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009804/BDB009804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009804/BDB009804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215321 IC50 0.7 nM Very high DOI: 10.7270/Q29022M2 1