< Back to small molecule database

BDBM152943

E3L006745
Internal ID: BDB006745
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006745/BDB006745.sdf
Basic Properties
Compound ID
E3L006745
Internal ID
BDB006745
Molecular formula
C39H43Cl2F2N5O6
Molecular weight
786.704000
Exact mass
785.255846
XLogP
7.1275
TPSA
133.2300
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
54 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
GIGBEMHAWPVMJG-WNCLNVGJSA-N
SMILES
COc1cc(C(=O)OC(C)OC(=O)N2CCN(C)CC2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM152943 (preferred) BDBM152943 (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:BDBM152943 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152943 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)N2CCN(C)CC2)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/BDB006745/BDB006745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006745/BDB006745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006745/BDB006745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006745/BDB006745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006745/BDB006745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152943 IC50 19 nM High DOI: 10.7270/Q27W69XV 1