< Back to small molecule database

BDBM152942

E3L006744
Internal ID: BDB006744
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006744/BDB006744.sdf
Basic Properties
Compound ID
E3L006744
Internal ID
BDB006744
Molecular formula
C40H46Cl2F2N4O8
Molecular weight
819.730000
Exact mass
818.266076
XLogP
7.4749
TPSA
148.4500
HBA / HBD
10 / 2
Rotatable bonds
15
Heavy atoms / rings
56 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
XMFSTNNAYMUVLR-CQVPIWLESA-N
SMILES
COCCN(CCOC)C(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1
Aliases
BDBM152942 (preferred) BDBM152942 (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:BDBM152942 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152942 Open - 10.7270/Q27W69XV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(CCOC)C(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006744/BDB006744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006744/BDB006744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006744/BDB006744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006744/BDB006744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006744/BDB006744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152942 IC50 16 nM High DOI: 10.7270/Q27W69XV 1