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Spiro-oxindole, 6

E3L001333
Internal ID: BDB001333
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001333/BDB001333.sdf
Basic Properties
Compound ID
E3L001333
Internal ID
BDB001333
Molecular formula
C25H28Cl2FN3O2
Molecular weight
492.422000
Exact mass
491.154261
XLogP
4.9710
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
XUULIKWQEKBINA-QDMVCWPOSA-N
SMILES
CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1
Aliases
BDBM31200 (preferred) Spiro-oxindole, 6 (source_name) BDBM31200 (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:BDBM31200 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31200 Open - 10.1021/jm051122a PMID: 16759082
PubChem CID11663211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001333/BDB001333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001333/BDB001333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001333/BDB001333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001333/BDB001333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001333/BDB001333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31200 Ki 170 nM Moderate DOI: 10.1021/jm051122a
PMID: 16759082 		1