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BDBM50574677

E3L061144
Internal ID: BDB061144
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061144/BDB061144.sdf
Basic Properties
Compound ID
E3L061144
Internal ID
BDB061144
Molecular formula
C30H33ClFN5O3
Molecular weight
566.077000
Exact mass
565.225596
XLogP
4.5132
TPSA
91.1400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
GQCCHJGHPVLGRW-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574677 (preferred) 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-[4-(morpholine-4-carbonyl)phenyl]phenyl]benzamide (source_name) BDBM50574677 (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:BDBM50574677 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574677 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID156357408 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(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061144/BDB061144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061144/BDB061144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061144/BDB061144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061144/BDB061144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061144/BDB061144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574677 IC50 56 nM High DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1