< Back to small molecule database

BDBM553129

E3L025792
Internal ID: BDB025792
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025792/BDB025792.sdf
Basic Properties
Compound ID
E3L025792
Internal ID
BDB025792
Molecular formula
C26H27F4N5O2
Molecular weight
517.527000
Exact mass
517.210088
XLogP
4.6843
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 6.50000000 nM
1 activity record(s) imported
InChIKey
ZZNCGOBAQRWJLH-IYBDPMFKSA-N
SMILES
Cc1cncc(-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
BDBM553129 (preferred) N-[4-fluoro-5-(5-methylpyridin-3-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553129 (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:BDBM553129 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553129 Open - 10.7270/Q27W6GD6
PubChem CID137376809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(-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/BDB025792/BDB025792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025792/BDB025792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025792/BDB025792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025792/BDB025792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025792/BDB025792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553129 Kd 6.5 nM Very high DOI: 10.7270/Q27W6GD6 1