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BDBM170279

E3L007360
Internal ID: BDB007360
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007360/BDB007360.sdf
Basic Properties
Compound ID
E3L007360
Internal ID
BDB007360
Molecular formula
C29H33Cl2FN4O3
Molecular weight
575.512000
Exact mass
574.191374
XLogP
4.5735
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
VERDJFRRGOIHRR-ZTVFFDQVSA-N
SMILES
CC(=O)N1CCN(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
BDBM170279 (preferred) (2'R,3S,4'R,5'R)-5'-(4-acetylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one (source_name) BDBM170279 (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:BDBM170279 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170279 Open - 10.7270/Q2DF6Q0S
PubChem CID52937977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(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/BDB007360/BDB007360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007360/BDB007360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007360/BDB007360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007360/BDB007360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007360/BDB007360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170279 IC50 <10000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1