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BDBM156430

E3L007053
Internal ID: BDB007053
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007053/BDB007053.sdf
Basic Properties
Compound ID
E3L007053
Internal ID
BDB007053
Molecular formula
C22H15F4N3O
Molecular weight
413.374000
Exact mass
413.115125
XLogP
5.4017
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
YDCZODYBERKOLC-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(c2ccc3cccnc3c2O)c2c(F)c(F)cc(F)c2F)n1
Aliases
BDBM156430 (preferred) 7-[[(6-Methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol (source_name) BDBM156430 (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:BDBM156430 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156430 Open - 10.7270/Q26M35KH
PubChem CID58542811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(c2ccc3cccnc3c2O)c2c(F)c(F)cc(F)c2F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007053/BDB007053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007053/BDB007053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007053/BDB007053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007053/BDB007053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007053/BDB007053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156430 IC50 5200 nM Low DOI: 10.7270/Q26M35KH 1