< Back to small molecule database

BDBM553147

E3L025810
Internal ID: BDB025810
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025810/BDB025810.sdf
Basic Properties
Compound ID
E3L025810
Internal ID
BDB025810
Molecular formula
C26H26F4N6O3
Molecular weight
546.525000
Exact mass
546.200252
XLogP
3.9458
TPSA
110.4300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 0.24000000 nM
1 activity record(s) imported
InChIKey
NDKIFOKHSANPHA-AWEZNQCLSA-N
SMILES
CC(=O)Nc1ccc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
Aliases
BDBM553147 (preferred) N-[5-(6-acetamidopyridin-3-yl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553147 (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:BDBM553147 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553147 Open - 10.7270/Q27W6GD6
PubChem CID138551330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-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/BDB025810/BDB025810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025810/BDB025810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025810/BDB025810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025810/BDB025810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025810/BDB025810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553147 Kd 0.24 nM Very high DOI: 10.7270/Q27W6GD6 1