< Back to small molecule database

BDBM156495

E3L007059
Internal ID: BDB007059
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007059/BDB007059.sdf
Basic Properties
Compound ID
E3L007059
Internal ID
BDB007059
Molecular formula
C21H12F5N3O
Molecular weight
417.337000
Exact mass
417.090053
XLogP
5.2324
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
LFKSHSSIYOGROD-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccc(F)cn2)c2c(F)c(F)cc(F)c2F)ccc2cccnc12
Aliases
BDBM156495 (preferred) 7-[[(5-Fluoro-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol (source_name) BDBM156495 (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:BDBM156495 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156495 Open - 10.7270/Q26M35KH
PubChem CID58542892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccc(F)cn2)c2c(F)c(F)cc(F)c2F)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007059/BDB007059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007059/BDB007059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007059/BDB007059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007059/BDB007059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007059/BDB007059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156495 IC50 8000 nM Low DOI: 10.7270/Q26M35KH 1