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BDBM50601517

E3L062396
Internal ID: BDB062396
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062396/BDB062396.sdf
Basic Properties
Compound ID
E3L062396
Internal ID
BDB062396
Molecular formula
C42H41F3N8O8
Molecular weight
842.832000
Exact mass
842.299945
XLogP
3.3245
TPSA
202.3500
HBA / HBD
11 / 5
Rotatable bonds
13
Heavy atoms / rings
61 / 7
Activity summary
IC50 unknown 990.00000000 nM
3 activity record(s) imported
InChIKey
CCAKBASGLWLWPO-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM50601517 (preferred) BDBM50601517 (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:BDBM50601517 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601517 Open - 10.7270/Q20Z77B9 PMID: 33980013
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062396/BDB062396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062396/BDB062396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062396/BDB062396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062396/BDB062396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062396/BDB062396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601517 IC50 990 nM Moderate DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601517 IC50 4300 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601517 Kd 12000 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1