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Anticancer agent 126

E3L063671
Internal ID: BDB063671
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB063671/BDB063671.sdf
Basic Properties
Compound ID
E3L063671
Internal ID
BDB063671
Molecular formula
C25H18F3N3O4S
Molecular weight
513.497000
Exact mass
513.097012
XLogP
4.0743
TPSA
98.1300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 100.00000000 nM
5 activity record(s) imported
InChIKey
KCMSIHHWMOTDFN-UHFFFAOYSA-N
SMILES
Cc1cc(=O)c(C(=O)NCc2c(F)cc(-c3cccc(S(=O)(=O)F)c3)cc2F)nn1-c1ccccc1
Aliases
BDBM50625549 (preferred) Anticancer agent 126 (source_name) BDBM50625549 (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:BDBM50625549 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50625549 Open - 10.1021/acs.jmedchem.3c00787 PMID: 37307526
PubChem CID170903355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)c(C(=O)NCc2c(F)cc(-c3cccc(S(=O)(=O)F)c3)cc2F)nn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063671/BDB063671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063671/BDB063671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063671/BDB063671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063671/BDB063671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063671/BDB063671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50625549 IC50 100 nM High DOI: 10.1021/acs.jmedchem.3c00787
PMID: 37307526 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50625549 IC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.3c00787
PMID: 37307526 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50625549 IC50 2090 nM Low DOI: 10.1021/acs.jmedchem.3c00787
PMID: 37307526 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50625549 IC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.3c00787
PMID: 37307526 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50625549 IC50 170 nM Moderate DOI: 10.1021/acs.jmedchem.3c00787
PMID: 37307526 		1