< Back to small molecule database

BDBM170370

E3L007440
Internal ID: BDB007440
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007440/BDB007440.sdf
Basic Properties
Compound ID
E3L007440
Internal ID
BDB007440
Molecular formula
C28H34Cl2FN3O4
Molecular weight
566.501000
Exact mass
565.191040
XLogP
4.0845
TPSA
101.9000
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
QUSDLRJJENDOQR-FKUBJEGUSA-N
SMILES
CN(CC[C@H](O)CO)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
Aliases
BDBM170370 (preferred) BDBM170370 (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:BDBM170370 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170370 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC[C@H](O)CO)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007440/BDB007440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007440/BDB007440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007440/BDB007440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007440/BDB007440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007440/BDB007440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170370 IC50 >5000 nM Low DOI: 10.7270/Q2DF6Q0S 1