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BDBM47310

E3L002896
Internal ID: BDB002896
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002896/BDB002896.sdf
Basic Properties
Compound ID
E3L002896
Internal ID
BDB002896
Molecular formula
C24H15ClF7N3O2
Molecular weight
545.842000
Exact mass
545.074102
XLogP
6.9962
TPSA
67.2700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
DJRVQLYQYXYHOA-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)c(OCC(F)(F)F)c(F)c1F
Aliases
BDBM47310 (preferred) 7-[[(5-Chloro-3-methylpyridin-2-yl)amino]-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]quinolin-8-ol (source_name) BDBM47310 (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:BDBM47310 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47310 Open - 10.7270/Q26M35KH
PubChem CID89980955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)c(OCC(F)(F)F)c(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002896/BDB002896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002896/BDB002896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002896/BDB002896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002896/BDB002896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002896/BDB002896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM47310 IC50 8500 nM Low DOI: 10.7270/Q26M35KH 1