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BDBM170278

E3L007359
Internal ID: BDB007359
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007359/BDB007359.sdf
Basic Properties
Compound ID
E3L007359
Internal ID
BDB007359
Molecular formula
C28H33Cl2FN4O2
Molecular weight
547.502000
Exact mass
546.196460
XLogP
4.6568
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
SIOMNZQLKLUVPT-PVIBPIFHSA-N
SMILES
CN1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1
Aliases
BDBM170278 (preferred) (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (source_name) BDBM170278 (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:BDBM170278 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170278 Open - 10.7270/Q2DF6Q0S
PubChem CID52937976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007359/BDB007359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007359/BDB007359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007359/BDB007359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007359/BDB007359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007359/BDB007359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170278 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1