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Cambridge id 7011428

E3L007045
Internal ID: BDB007045
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007045/BDB007045.sdf
Basic Properties
Compound ID
E3L007045
Internal ID
BDB007045
Molecular formula
C23H21N3O3
Molecular weight
387.439000
Exact mass
387.158292
XLogP
4.5595
TPSA
87.5000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
FCTHDIWMHUZDNV-UHFFFAOYSA-N
SMILES
COc1ccc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc1O
Aliases
BDBM156414 (preferred) Cambridge id 7011428 (source_name) BDBM156414 (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:BDBM156414 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156414 Open - 10.7270/Q26M35KH
PubChem CID2923415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007045/BDB007045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007045/BDB007045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007045/BDB007045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007045/BDB007045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007045/BDB007045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156414 IC50 4200 nM Low DOI: 10.7270/Q26M35KH 1