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BDBM43435

E3L002228
Internal ID: BDB002228
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002228/BDB002228.sdf
Basic Properties
Compound ID
E3L002228
Internal ID
BDB002228
Molecular formula
C25H35N3O3
Molecular weight
425.573000
Exact mass
425.267842
XLogP
2.8072
TPSA
68.9500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 3273410.00000000 nM
1 activity record(s) imported
InChIKey
BHGAPAGMWUFIJJ-UHFFFAOYSA-N
SMILES
O=C(NCCc1ccccc1)C1CCN(C2CCN(Cc3ccc(CO)o3)CC2)CC1
Aliases
BDBM43435 (preferred) 1-[1-[(5-methylol-2-furyl)methyl]-4-piperidyl]-N-phenethyl-isonipecotamide (source_name) BDBM43435 (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:BDBM43435 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43435 Open - 10.7270/Q21J984Z
PubChem CID16187723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1ccccc1)C1CCN(C2CCN(Cc3ccc(CO)o3)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002228/BDB002228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002228/BDB002228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002228/BDB002228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002228/BDB002228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002228/BDB002228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43435 EC50 3273410 nM Low DOI: 10.7270/Q21J984Z 1