< Back to small molecule database

BDBM50041078

E3L044796
Internal ID: BDB044796
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044796/BDB044796.sdf
Basic Properties
Compound ID
E3L044796
Internal ID
BDB044796
Molecular formula
C26H30Cl2FN3O4
Molecular weight
538.447000
Exact mass
537.159740
XLogP
3.4963
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
NNZUFCOOBFLHAN-RTWSZVFMSA-N
SMILES
CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50041078 (preferred) (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM50041078 (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:BDBM50041078 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041078 Open - 10.1021/jm501541j PMID: 25496041
PubChem CID118720815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044796/BDB044796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044796/BDB044796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044796/BDB044796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044796/BDB044796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044796/BDB044796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041078 IC50 175 nM Moderate DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041078 Ki 23 nM High DOI: 10.1021/jm501541j
PMID: 25496041 		1