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BDBM170291

E3L007371
Internal ID: BDB007371
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007371/BDB007371.sdf
Basic Properties
Compound ID
E3L007371
Internal ID
BDB007371
Molecular formula
C30H35Cl2FN4O3
Molecular weight
589.539000
Exact mass
588.207025
XLogP
5.0099
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
GGZUBZIFLQTHQP-HVHHDALESA-N
SMILES
CC(=O)N1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
Aliases
BDBM170291 (preferred) (2'R,3S,3'S,5'R)-N-(1-acetylpiperidin-4-yl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170291 (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:BDBM170291 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170291 Open - 10.7270/Q2DF6Q0S
PubChem CID52937938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007371/BDB007371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007371/BDB007371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007371/BDB007371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007371/BDB007371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007371/BDB007371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170291 IC50 <500 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1