< Back to small molecule database

BDBM152955

E3L006757
Internal ID: BDB006757
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006757/BDB006757.sdf
Basic Properties
Compound ID
E3L006757
Internal ID
BDB006757
Molecular formula
C37H40Cl2F2N4O8
Molecular weight
777.649000
Exact mass
776.219126
XLogP
5.8229
TPSA
179.2400
HBA / HBD
10 / 5
Rotatable bonds
12
Heavy atoms / rings
53 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
CJAGLCLDEDPZNP-YKZSQUMLSA-N
SMILES
COc1cc(C(=O)OC(C)OC(=O)NCC(O)CO)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM152955 (preferred) BDBM152955 (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:BDBM152955 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152955 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)NCC(O)CO)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/BDB006757/BDB006757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006757/BDB006757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006757/BDB006757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006757/BDB006757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006757/BDB006757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152955 IC50 13 nM High DOI: 10.7270/Q27W69XV 1