< Back to small molecule database

BDBM553165

E3L025828
Internal ID: BDB025828
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025828/BDB025828.sdf
Basic Properties
Compound ID
E3L025828
Internal ID
BDB025828
Molecular formula
C30H33F4N5O3
Molecular weight
587.618000
Exact mass
587.251953
XLogP
4.4230
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 2.15000000 nM
1 activity record(s) imported
InChIKey
LTQXGOCPTJAGHW-SFHVURJKSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3cccc(CN(C)C4COC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
Aliases
BDBM553165 (preferred) N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553165 (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:BDBM553165 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553165 Open - 10.7270/Q27W6GD6
PubChem CID138551549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(c2cc(F)c(-c3cccc(CN(C)C4COC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025828/BDB025828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025828/BDB025828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025828/BDB025828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025828/BDB025828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025828/BDB025828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553165 Kd 2.15 nM Very high DOI: 10.7270/Q27W6GD6 1