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BDBM170248

E3L007334
Internal ID: BDB007334
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007334/BDB007334.sdf
Basic Properties
Compound ID
E3L007334
Internal ID
BDB007334
Molecular formula
C24H26Cl2FN3O2
Molecular weight
478.395000
Exact mass
477.138611
XLogP
4.6288
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZWEOYLUAGZCBIG-ZSTWQFLISA-N
SMILES
CNC(=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
BDBM170248 (preferred) (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170248 (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:BDBM170248 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170248 Open - 10.7270/Q2DF6Q0S
PubChem CID52937959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=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/BDB007334/BDB007334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007334/BDB007334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007334/BDB007334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007334/BDB007334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007334/BDB007334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170248 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1