< Back to small molecule database

BDBM152983

E3L006781
Internal ID: BDB006781
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006781/BDB006781.sdf
Basic Properties
Compound ID
E3L006781
Internal ID
BDB006781
Molecular formula
C36H36Cl2F2N4O8
Molecular weight
761.606000
Exact mass
760.187826
XLogP
6.5543
TPSA
176.0800
HBA / HBD
9 / 4
Rotatable bonds
11
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 6.96000000 nM
1 activity record(s) imported
InChIKey
RYHJTAUBALMCKF-HHEKMEBNSA-N
SMILES
COc1cc(C(=O)OCOC(=O)N[C@@H](C)C(=O)O)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
Aliases
BDBM152983 (preferred) BDBM152983 (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:BDBM152983 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152983 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(=O)N[C@@H](C)C(=O)O)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006781/BDB006781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006781/BDB006781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006781/BDB006781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006781/BDB006781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006781/BDB006781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152983 IC50 6.96 nM Very high DOI: 10.7270/Q27W69XV 1