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BDBM553190

E3L025853
Internal ID: BDB025853
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025853/BDB025853.sdf
Basic Properties
Compound ID
E3L025853
Internal ID
BDB025853
Molecular formula
C26H28F4N6O3
Molecular weight
548.541000
Exact mass
548.215902
XLogP
4.1696
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 2.23000000 nM
1 activity record(s) imported
InChIKey
WIXUURNYZMIRQL-HNNXBMFYSA-N
SMILES
CC(C)Oc1ncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
Aliases
BDBM553190 (preferred) N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-propan-2-yloxypyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553190 (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:BDBM553190 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553190 Open - 10.7270/Q27W6GD6
PubChem CID138551426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ncc(-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/BDB025853/BDB025853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025853/BDB025853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025853/BDB025853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025853/BDB025853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025853/BDB025853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553190 Kd 2.23 nM Very high DOI: 10.7270/Q27W6GD6 1