< Back to small molecule database

BDBM170347

E3L007418
Internal ID: BDB007418
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007418/BDB007418.sdf
Basic Properties
Compound ID
E3L007418
Internal ID
BDB007418
Molecular formula
C27H33Cl2N3O4
Molecular weight
534.484000
Exact mass
533.184812
XLogP
3.6032
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CGXXPSRYCOMPPV-XSWDNSQFSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1c(Cl)cccc12
Aliases
BDBM170347 (preferred) (2'R,3S,3'R,5'R)-7-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170347 (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:BDBM170347 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170347 Open - 10.7270/Q2DF6Q0S
PubChem CID69926671 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)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1c(Cl)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007418/BDB007418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007418/BDB007418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007418/BDB007418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007418/BDB007418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007418/BDB007418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170347 IC50 >10000 nM Low DOI: 10.7270/Q2DF6Q0S 1