< Back to small molecule database

BDBM170396

E3L007462
Internal ID: BDB007462
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007462/BDB007462.sdf
Basic Properties
Compound ID
E3L007462
Internal ID
BDB007462
Molecular formula
C30H37Cl2FN4O2
Molecular weight
575.556000
Exact mass
574.227760
XLogP
5.3408
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
UXVGENTYNSJSOX-HVHHDALESA-N
SMILES
CN1CCC(CNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
Aliases
BDBM170396 (preferred) BDBM170396 (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:BDBM170396 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170396 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007462/BDB007462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007462/BDB007462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007462/BDB007462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007462/BDB007462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007462/BDB007462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170396 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 2 source records