< Back to small molecule database

BDBM553519

E3L026179
Internal ID: BDB026179
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026179/BDB026179.sdf
Basic Properties
Compound ID
E3L026179
Internal ID
BDB026179
Molecular formula
C28H28F5N5O3
Molecular weight
577.554000
Exact mass
577.211231
XLogP
4.4796
TPSA
97.5400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
41 / 4
Activity summary
Kd unknown 1.71000000 nM
1 activity record(s) imported
InChIKey
FTCAFFRXEGSOCB-GASCZTMLSA-N
SMILES
CNC(=O)c1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)ccc1F
Aliases
BDBM553519 (preferred) N-[4-fluoro-5-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553519 (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:BDBM553519 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553519 Open - 10.7270/Q27W6GD6
PubChem CID137376800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026179/BDB026179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026179/BDB026179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026179/BDB026179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026179/BDB026179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026179/BDB026179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553519 Kd 1.71 nM Very high DOI: 10.7270/Q27W6GD6 1