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BDBM170364

E3L007434
Internal ID: BDB007434
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007434/BDB007434.sdf
Basic Properties
Compound ID
E3L007434
Internal ID
BDB007434
Molecular formula
C28H35ClFN3O4
Molecular weight
532.056000
Exact mass
531.230013
XLogP
3.1640
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OXZIJQNIPHNIKE-VNDJSJTESA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](Cc2ccccc2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM170364 (preferred) (2'R,3S,3'R,5'R)-3'-benzyl-6-chloro-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170364 (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:BDBM170364 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170364 Open - 10.7270/Q2DF6Q0S
PubChem CID89770398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](Cc2ccccc2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007434/BDB007434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007434/BDB007434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007434/BDB007434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007434/BDB007434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007434/BDB007434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170364 IC50 >10000 nM Low DOI: 10.7270/Q2DF6Q0S 1