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BDBM50542270

E3L060009
Internal ID: BDB060009
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB060009/BDB060009.sdf
Basic Properties
Compound ID
E3L060009
Internal ID
BDB060009
Molecular formula
C29H35Cl2FN4O3
Molecular weight
577.528000
Exact mass
576.207025
XLogP
4.3312
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
YTBYOWZWBDYLQF-ILRKGFAZSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50542270 (preferred) (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM50542270 (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:BDBM50542270 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542270 Open - 10.1021/acs.jmedchem.9b01451 PMID: 32142281
PubChem CID156018933 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)NCCN2CCOCC2)[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/BDB060009/BDB060009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060009/BDB060009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060009/BDB060009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060009/BDB060009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060009/BDB060009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50542270 Ki 3 nM Very high DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1