< Back to small molecule database

BDBM50574658

E3L061125
Internal ID: BDB061125
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061125/BDB061125.sdf
Basic Properties
Compound ID
E3L061125
Internal ID
BDB061125
Molecular formula
C22H25ClFN5O
Molecular weight
429.927000
Exact mass
429.173166
XLogP
2.6840
TPSA
87.6200
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 444.00000000 nM
1 activity record(s) imported
InChIKey
WNDVATIEYUOHIZ-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCN)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574658 (preferred) 5-amino-N-[5-(3-aminoprop-1-ynyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (source_name) BDBM50574658 (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:BDBM50574658 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574658 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID164612895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCN)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061125/BDB061125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061125/BDB061125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061125/BDB061125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061125/BDB061125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061125/BDB061125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574658 IC50 444 nM Moderate DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1