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BDBM553393

E3L026054
Internal ID: BDB026054
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026054/BDB026054.sdf
Basic Properties
Compound ID
E3L026054
Internal ID
BDB026054
Molecular formula
C28H31F4N7O3
Molecular weight
589.594000
Exact mass
589.242451
XLogP
3.6075
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 2.28000000 nM
1 activity record(s) imported
InChIKey
HEVWPLPEWXVHTO-DLBZAZTESA-N
SMILES
C[C@@H]1COCCN1c1ncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
Aliases
BDBM553393 (preferred) N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553393 (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:BDBM553393 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553393 Open - 10.7270/Q27W6GD6
PubChem CID138541754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1COCCN1c1ncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026054/BDB026054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026054/BDB026054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026054/BDB026054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026054/BDB026054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026054/BDB026054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553393 Kd 2.28 nM Very high DOI: 10.7270/Q27W6GD6 1