< Back to small molecule database

BDBM50574666

E3L061133
Internal ID: BDB061133
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061133/BDB061133.sdf
Basic Properties
Compound ID
E3L061133
Internal ID
BDB061133
Molecular formula
C23H25ClFN7O3
Molecular weight
501.950000
Exact mass
501.169144
XLogP
2.7411
TPSA
118.6100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
SKNBJKQSMQVYLP-UHFFFAOYSA-N
SMILES
COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1
Aliases
BDBM50574666 (preferred) Methyl 1-(3-(5-amino-2-chloro-4-fluoro-3-methylbenzamido)-4-(4-methylpiperazin-1-yl)phenyl)-1H-1,2,3-triazole-4-carboxylate (source_name) BDBM50574666 (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:BDBM50574666 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574666 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID141725708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061133/BDB061133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061133/BDB061133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061133/BDB061133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061133/BDB061133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061133/BDB061133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574666 IC50 68 nM High DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1