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BDBM152954

E3L006756
Internal ID: BDB006756
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006756/BDB006756.sdf
Basic Properties
Compound ID
E3L006756
Internal ID
BDB006756
Molecular formula
C40H44Cl2F2N4O8
Molecular weight
817.714000
Exact mass
816.250426
XLogP
7.6212
TPSA
157.2400
HBA / HBD
10 / 3
Rotatable bonds
11
Heavy atoms / rings
56 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
CNXFBFCFWIACDG-QYAOOTFGSA-N
SMILES
COc1cc(C(=O)OC(C)OC(=O)NCC2COC(C)(C)O2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM152954 (preferred) BDBM152954 (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:BDBM152954 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152954 Open - 10.7270/Q27W69XV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)OC(C)OC(=O)NCC2COC(C)(C)O2)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/BDB006756/BDB006756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006756/BDB006756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006756/BDB006756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006756/BDB006756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006756/BDB006756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152954 IC50 13 nM High DOI: 10.7270/Q27W69XV 1