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BDBM112735

E3L004499
Internal ID: BDB004499
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004499/BDB004499.sdf
Basic Properties
Compound ID
E3L004499
Internal ID
BDB004499
Molecular formula
C26H28Cl2FN3O3
Molecular weight
520.432000
Exact mass
519.149175
XLogP
4.2763
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 201.00000000 nM
1 activity record(s) imported
InChIKey
OWIHIJVRYXBFOS-KMTOBGAYSA-N
SMILES
CC1(C)N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM112735 (preferred) (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM112735 (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:BDBM112735 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112735 Open - 10.7270/Q2W094KC
PubChem CID71023085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)N[C@@H](C(=O)NC2CCC(O)CC2)[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/BDB004499/BDB004499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004499/BDB004499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004499/BDB004499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004499/BDB004499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004499/BDB004499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112735 IC50 201 nM Moderate DOI: 10.7270/Q2W094KC 1