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BDBM119721

E3L005178
Internal ID: BDB005178
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005178/BDB005178.sdf
Basic Properties
Compound ID
E3L005178
Internal ID
BDB005178
Molecular formula
C29H34ClF2N3O3
Molecular weight
546.058000
Exact mass
545.225676
XLogP
4.7882
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
YRDPNDOUYALHLI-YJRDPZTCSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM119721 (preferred) (2'R,3S,3'S,5'R)-6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM119721 (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:BDBM119721 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119721 Open - 10.7270/Q27S7MD6; 10.7270/Q2DF6Q0S
PubChem CID52938740 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)NC2CCC(O)CC2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005178/BDB005178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005178/BDB005178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005178/BDB005178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005178/BDB005178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005178/BDB005178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119721 IC50 <3000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119721 IC50 175 nM Moderate DOI: 10.7270/Q27S7MD6 1