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BDBM50053229

E3L044990
Internal ID: BDB044990
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044990/BDB044990.sdf
Basic Properties
Compound ID
E3L044990
Internal ID
BDB044990
Molecular formula
C34H37Cl2FN2O5S
Molecular weight
675.650000
Exact mass
674.178427
XLogP
7.4779
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.22000000 nM
1 activity record(s) imported
InChIKey
DAQIXVBEINQCNJ-HSRPRZCRSA-N
SMILES
CC(C)(C)[C@@H](CS(=O)(=O)N1CCc2cc(F)ccc21)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50053229 (preferred) BDBM50053229 (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:BDBM50053229 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053229 Open - 10.1016/j.bmcl.2014.06.073 PMID: 25042256
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@@H](CS(=O)(=O)N1CCc2cc(F)ccc21)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044990/BDB044990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044990/BDB044990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044990/BDB044990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044990/BDB044990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044990/BDB044990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50053229 IC50 0.22 nM Very high DOI: 10.1016/j.bmcl.2014.06.073
PMID: 25042256 		1