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BDBM525679

E3L022579
Internal ID: BDB022579
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022579/BDB022579.sdf
Basic Properties
Compound ID
E3L022579
Internal ID
BDB022579
Molecular formula
C30H30F7N5O3
Molecular weight
641.588000
Exact mass
641.223687
XLogP
4.9686
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
Kd > 200.00000000 nM
1 activity record(s) imported
InChIKey
VUXNDTHYMVUCTO-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(-c2cc(CN3CCOCC3)ccc2F)ccc1N1CCN(CC(F)(F)F)CC1)c1c[nH]c(=O)cc1C(F)(F)F
Aliases
BDBM525679 (preferred) N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525679 (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:BDBM525679 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525679 Open - 10.7270/Q2C53Q0K
PubChem CID138558043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(-c2cc(CN3CCOCC3)ccc2F)ccc1N1CCN(CC(F)(F)F)CC1)c1c[nH]c(=O)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022579/BDB022579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022579/BDB022579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022579/BDB022579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022579/BDB022579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022579/BDB022579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525679 Kd >200 nM Uncertain DOI: 10.7270/Q2C53Q0K 1