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BDBM170320

E3L007399
Internal ID: BDB007399
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007399/BDB007399.sdf
Basic Properties
Compound ID
E3L007399
Internal ID
BDB007399
Molecular formula
C31H32Cl2FN3O4
Molecular weight
600.518000
Exact mass
599.175390
XLogP
4.3290
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
BCFRJDRPMVPRNN-IMYDKJEWSA-N
SMILES
O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCCc2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
Aliases
BDBM170320 (preferred) (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxo-5'-(3-phenylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170320 (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:BDBM170320 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170320 Open - 10.7270/Q2DF6Q0S
PubChem CID69927250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCCc2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007399/BDB007399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007399/BDB007399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007399/BDB007399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007399/BDB007399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007399/BDB007399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170320 IC50 >1000 nM Moderate DOI: 10.7270/Q2DF6Q0S 1