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BDBM43346

E3L002139
Internal ID: BDB002139
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002139/BDB002139.sdf
Basic Properties
Compound ID
E3L002139
Internal ID
BDB002139
Molecular formula
C23H30N6O
Molecular weight
406.534000
Exact mass
406.248110
XLogP
3.4826
TPSA
59.3100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 14550.00000000 nM
1 activity record(s) imported
InChIKey
HTDBSXZYBAPPEH-UHFFFAOYSA-N
SMILES
COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1
Aliases
BDBM43346 (preferred) 1-(2-Methoxyphenyl)-4-[(4-methylphenyl)-(1-propan-2-yl-5-tetrazolyl)methyl]piperazine (source_name) BDBM43346 (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:BDBM43346 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43346 Open - 10.7270/Q21J984Z
PubChem CID653974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002139/BDB002139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002139/BDB002139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002139/BDB002139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002139/BDB002139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002139/BDB002139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43346 EC50 14550 nM Low DOI: 10.7270/Q21J984Z 1