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BDBM339933

E3L014685
Internal ID: BDB014685
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014685/BDB014685.sdf
Basic Properties
Compound ID
E3L014685
Internal ID
BDB014685
Molecular formula
C34H37Cl2FN2O4S
Molecular weight
659.651000
Exact mass
658.183512
XLogP
8.2670
TPSA
68.7300
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.11000000 nM
1 activity record(s) imported
InChIKey
MJNPIZNGWNFUEK-IKPQEFNOSA-N
SMILES
COC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)C(c3ccc(Cl)c(F)c3)N([C@H](CSC(C)(C)C)C3CC3)C2=O)nc1
Aliases
BDBM339933 (preferred) BDBM339933 (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:BDBM339933 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM339933 Open - 10.7270/Q24M96NG
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)C(c3ccc(Cl)c(F)c3)N([C@H](CSC(C)(C)C)C3CC3)C2=O)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014685/BDB014685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014685/BDB014685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014685/BDB014685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014685/BDB014685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014685/BDB014685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM339933 IC50 0.11 nM Very high DOI: 10.7270/Q24M96NG 1