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BDBM152946

E3L006748
Internal ID: BDB006748
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006748/BDB006748.sdf
Basic Properties
Compound ID
E3L006748
Internal ID
BDB006748
Molecular formula
C34H33Cl2F2N3O6
Molecular weight
688.555000
Exact mass
687.171448
XLogP
6.9181
TPSA
126.7500
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
NFGURRMLWOPUIN-QGHWIGIDSA-N
SMILES
COc1cc(C(=O)OCOC(C)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM152946 (preferred) BDBM152946 (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:BDBM152946 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152946 Open - 10.7270/Q27W69XV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)OCOC(C)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006748/BDB006748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006748/BDB006748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006748/BDB006748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006748/BDB006748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006748/BDB006748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152946 IC50 45 nM High DOI: 10.7270/Q27W69XV 1