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Spiro-oxindole, 4

E3L001331
Internal ID: BDB001331
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001331/BDB001331.sdf
Basic Properties
Compound ID
E3L001331
Internal ID
BDB001331
Molecular formula
C29H36Cl2N4O3
Molecular weight
559.538000
Exact mass
558.216446
XLogP
4.1921
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
GXAPJIXXSLQQBJ-ZTVFFDQVSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM31198 (preferred) Spiro-oxindole, 4 (source_name) BDBM31198 (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:BDBM31198 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31198 Open - 10.1021/jm051122a PMID: 16759082
PubChem CID11512421 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)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001331/BDB001331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001331/BDB001331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001331/BDB001331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001331/BDB001331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001331/BDB001331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31198 Ki 13 nM High DOI: 10.1021/jm051122a
PMID: 16759082 		1