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BDBM525596

E3L022499
Internal ID: BDB022499
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022499/BDB022499.sdf
Basic Properties
Compound ID
E3L022499
Internal ID
BDB022499
Molecular formula
C26H24F4N4O4
Molecular weight
532.494000
Exact mass
532.173368
XLogP
3.9905
TPSA
94.7400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
NCLMJGKDCMDFOZ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)c1
Aliases
BDBM525596 (preferred) methyl 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]benzoate (source_name) BDBM525596 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525596 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525596 Open - 10.7270/Q2C53Q0K
PubChem CID138558085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022499/BDB022499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022499/BDB022499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022499/BDB022499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022499/BDB022499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022499/BDB022499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525596 Kd 26 nM High DOI: 10.7270/Q2C53Q0K 1