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BDBM553398

E3L026059
Internal ID: BDB026059
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026059/BDB026059.sdf
Basic Properties
Compound ID
E3L026059
Internal ID
BDB026059
Molecular formula
C29H32F4N6O3
Molecular weight
588.606000
Exact mass
588.247202
XLogP
4.2125
TPSA
93.8000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 0.53300000 nM
1 activity record(s) imported
InChIKey
WQOBXJUCQHZCAA-HDICACEKSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553398 (preferred) N-[4-fluoro-5-(6-morpholin-4-ylpyridin-2-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553398 (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:BDBM553398 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553398 Open - 10.7270/Q27W6GD6
PubChem CID138541661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026059/BDB026059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026059/BDB026059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026059/BDB026059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026059/BDB026059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026059/BDB026059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553398 Kd 0.533 nM Very high DOI: 10.7270/Q27W6GD6 1