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BDBM156416

E3L007047
Internal ID: BDB007047
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007047/BDB007047.sdf
Basic Properties
Compound ID
E3L007047
Internal ID
BDB007047
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 18000.00000000 nM
1 activity record(s) imported
InChIKey
FYPUIPYMWVYSSE-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(c2cccc(C(F)(F)F)c2)c2ccc3cccnc3c2O)n1
Aliases
BDBM156416 (preferred) 7-[[(6-Methylpyridin-2-yl)amino]-[3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (source_name) BDBM156416 (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:BDBM156416 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156416 Open - 10.7270/Q26M35KH
PubChem CID54673784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(c2cccc(C(F)(F)F)c2)c2ccc3cccnc3c2O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007047/BDB007047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007047/BDB007047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007047/BDB007047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007047/BDB007047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007047/BDB007047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156416 IC50 18000 nM Low DOI: 10.7270/Q26M35KH 1