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BDBM43455

E3L002248
Internal ID: BDB002248
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002248/BDB002248.sdf
Basic Properties
Compound ID
E3L002248
Internal ID
BDB002248
Molecular formula
C22H29NO3
Molecular weight
355.478000
Exact mass
355.214744
XLogP
3.9461
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 78270.00000000 nM
1 activity record(s) imported
InChIKey
KMYCZKWWYWTWHE-UHFFFAOYSA-N
SMILES
CC1=C(C(=O)NC(C)CCc2ccccc2)C2(CCC(C)CC2)OC1=O
Aliases
BDBM43455 (preferred) 3,8-dimethyl-N-(1-methyl-3-phenylpropyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (source_name) BDBM43455 (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:BDBM43455 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43455 Open - 10.7270/Q21J984Z
PubChem CID16193326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C(=O)NC(C)CCc2ccccc2)C2(CCC(C)CC2)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002248/BDB002248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002248/BDB002248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002248/BDB002248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002248/BDB002248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002248/BDB002248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43455 EC50 78270 nM Low DOI: 10.7270/Q21J984Z 1