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BDBM50008771

E3L043545
Internal ID: BDB043545
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043545/BDB043545.sdf
Basic Properties
Compound ID
E3L043545
Internal ID
BDB043545
Molecular formula
C37H44Cl2N2O5S
Molecular weight
699.741000
Exact mass
698.234799
XLogP
8.0487
TPSA
104.6400
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
ZBBQRZDTFXLMBM-VIFXNLTHSA-N
SMILES
CC(C)(C(=O)O)c1ccc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)nc1
Aliases
BDBM50008771 (preferred) BDBM50008771 (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:BDBM50008771 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008771 Open - 10.1021/jm401911v PMID: 24601644
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)O)c1ccc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043545/BDB043545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043545/BDB043545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043545/BDB043545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043545/BDB043545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043545/BDB043545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008771 IC50 1.7 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008771 IC50 0.2 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1