< Back to small molecule database

BDBM50574674

E3L061141
Internal ID: BDB061141
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061141/BDB061141.sdf
Basic Properties
Compound ID
E3L061141
Internal ID
BDB061141
Molecular formula
C28H35ClFN9O3
Molecular weight
600.099000
Exact mass
599.253542
XLogP
2.0165
TPSA
133.8800
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
GVBIZPYPVRMOAF-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574674 (preferred) 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide (source_name) BDBM50574674 (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:BDBM50574674 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574674 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID156112342 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(-n3cc(C(=O)NCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061141/BDB061141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061141/BDB061141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061141/BDB061141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061141/BDB061141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061141/BDB061141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574674 IC50 20 nM High DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1