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BDBM156528

E3L007063
Internal ID: BDB007063
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007063/BDB007063.sdf
Basic Properties
Compound ID
E3L007063
Internal ID
BDB007063
Molecular formula
C24H16F7N3O2
Molecular weight
511.397000
Exact mass
511.113074
XLogP
6.3428
TPSA
67.2700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
DTLSGZWDANMNFV-UHFFFAOYSA-N
SMILES
Cc1ccc2ccc(C(Nc3cccnc3)c3c(F)c(F)c(OCC(F)(F)F)c(F)c3F)c(O)c2n1
Aliases
BDBM156528 (preferred) 2-Methyl-7-[(pyridin-3-ylamino)-[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]quinolin-8-ol (source_name) BDBM156528 (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:BDBM156528 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156528 Open - 10.7270/Q26M35KH
PubChem CID88542939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2ccc(C(Nc3cccnc3)c3c(F)c(F)c(OCC(F)(F)F)c(F)c3F)c(O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007063/BDB007063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007063/BDB007063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007063/BDB007063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007063/BDB007063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007063/BDB007063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156528 IC50 20000 nM Low DOI: 10.7270/Q26M35KH 1