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BDBM553086

E3L025749
Internal ID: BDB025749
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025749/BDB025749.sdf
Basic Properties
Compound ID
E3L025749
Internal ID
BDB025749
Molecular formula
C27H29F4N5O3
Molecular weight
547.553000
Exact mass
547.220653
XLogP
4.6929
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 2.81000000 nM
1 activity record(s) imported
InChIKey
COZOMKUOIMRNRY-IYBDPMFKSA-N
SMILES
COc1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc(C)n1
Aliases
BDBM553086 (preferred) N-[4-fluoro-5-(2-methoxy-6-methylpyridin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553086 (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:BDBM553086 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553086 Open - 10.7270/Q27W6GD6
PubChem CID138541614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025749/BDB025749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025749/BDB025749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025749/BDB025749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025749/BDB025749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025749/BDB025749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553086 Kd 2.81 nM Very high DOI: 10.7270/Q27W6GD6 1