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BDBM553166

E3L025829
Internal ID: BDB025829
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025829/BDB025829.sdf
Basic Properties
Compound ID
E3L025829
Internal ID
BDB025829
Molecular formula
C27H29F4N5O3
Molecular weight
547.553000
Exact mass
547.220653
XLogP
4.7746
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 5.76000000 nM
1 activity record(s) imported
InChIKey
QMIBMBMTSPIUOM-IYBDPMFKSA-N
SMILES
CCOc1cncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)c1
Aliases
BDBM553166 (preferred) N-[5-(5-ethoxypyridin-3-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553166 (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:BDBM553166 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553166 Open - 10.7270/Q27W6GD6
PubChem CID137376922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025829/BDB025829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025829/BDB025829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025829/BDB025829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025829/BDB025829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025829/BDB025829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553166 Kd 5.76 nM Very high DOI: 10.7270/Q27W6GD6 1