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BDBM43361

E3L002154
Internal ID: BDB002154
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002154/BDB002154.sdf
Basic Properties
Compound ID
E3L002154
Internal ID
BDB002154
Molecular formula
C17H17N3O3
Molecular weight
311.341000
Exact mass
311.126991
XLogP
2.0738
TPSA
77.2400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 12660.00000000 nM
1 activity record(s) imported
InChIKey
LUYKGTSKGPXRPZ-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
Aliases
BDBM43361 (preferred) 1-[4-[3-(Benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (source_name) BDBM43361 (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:BDBM43361 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43361 Open - 10.7270/Q21J984Z
PubChem CID2917526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002154/BDB002154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002154/BDB002154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002154/BDB002154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002154/BDB002154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002154/BDB002154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43361 EC50 12660 nM Low DOI: 10.7270/Q21J984Z 1