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BDBM47305

E3L002894
Internal ID: BDB002894
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002894/BDB002894.sdf
Basic Properties
Compound ID
E3L002894
Internal ID
BDB002894
Molecular formula
C23H18F3N3O
Molecular weight
409.411000
Exact mass
409.140197
XLogP
5.8641
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
HUHLXTYKRKEJDP-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)n1
Aliases
BDBM47305 (preferred) 7-(((6-Methylpyridin-2-yl)amino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol (source_name) BDBM47305 (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:BDBM47305 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47305 Open - 10.7270/Q26M35KH
PubChem CID3265071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002894/BDB002894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002894/BDB002894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002894/BDB002894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002894/BDB002894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002894/BDB002894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM47305 IC50 4000 nM Low DOI: 10.7270/Q26M35KH 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM47305 IC50 4600 nM Low DOI: 10.7270/Q26M35KH 1