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7-(Anilino(phenyl)methyl)-2-methyl-8-quinolinol

E3L001338
Internal ID: BDB001338
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001338/BDB001338.sdf
Basic Properties
Compound ID
E3L001338
Internal ID
BDB001338
Molecular formula
C23H20N2O
Molecular weight
340.426000
Exact mass
340.157563
XLogP
5.4503
TPSA
45.1500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
WEENRMPCSWFMTE-UHFFFAOYSA-N
SMILES
Cc1ccc2ccc(C(Nc3ccccc3)c3ccccc3)c(O)c2n1
Aliases
BDBM31206 (preferred) 7-(Anilino(phenyl)methyl)-2-methyl-8-quinolinol (source_name) BDBM31206 (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:BDBM31206 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31206 Open - 10.1021/jm060023+ PMID: 16789731
PubChem CID248986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2ccc(C(Nc3ccccc3)c3ccccc3)c(O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001338/BDB001338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001338/BDB001338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001338/BDB001338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001338/BDB001338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001338/BDB001338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31206 Ki 120 nM Moderate DOI: 10.1021/jm060023+
PMID: 16789731 		1