< Back to small molecule database

BDBM170340

E3L007412
Internal ID: BDB007412
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007412/BDB007412.sdf
Basic Properties
Compound ID
E3L007412
Internal ID
BDB007412
Molecular formula
C28H34Cl2FN3O4
Molecular weight
566.501000
Exact mass
565.191040
XLogP
4.1324
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
YOHZOMMSBACNQB-FKUBJEGUSA-N
SMILES
CCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM170340 (preferred) (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylbutyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170340 (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:BDBM170340 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170340 Open - 10.7270/Q2DF6Q0S
PubChem CID69926746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007412/BDB007412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007412/BDB007412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007412/BDB007412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007412/BDB007412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007412/BDB007412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170340 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1