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BDBM50069800

E3L045330
Internal ID: BDB045330
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045330/BDB045330.sdf
Basic Properties
Compound ID
E3L045330
Internal ID
BDB045330
Molecular formula
C24H28ClN3O2
Molecular weight
425.960000
Exact mass
425.187005
XLogP
3.7884
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 8460.00000000 nM
1 activity record(s) imported
InChIKey
VTKYXKHIEFVJSW-WHLIWEHUSA-N
SMILES
CC(C)C[C@H]1N[C@@H](C(=O)N(C)C)[C@H](c2ccccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50069800 (preferred) (2'R,3S,3'R,5'R)-6-chloro-N,N-dimethyl-5'-(2-methylpropyl)-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM50069800 (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:BDBM50069800 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069800 Open - 10.1021/jm501092z PMID: 25396320
PubChem CID11475818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H]1N[C@@H](C(=O)N(C)C)[C@H](c2ccccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045330/BDB045330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045330/BDB045330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045330/BDB045330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045330/BDB045330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045330/BDB045330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069800 Ki 8460 nM Low DOI: 10.1021/jm501092z
PMID: 25396320 		1