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BDBM50601530

E3L062409
Internal ID: BDB062409
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062409/BDB062409.sdf
Basic Properties
Compound ID
E3L062409
Internal ID
BDB062409
Molecular formula
C46H41F3N8O7
Molecular weight
874.877000
Exact mass
874.305030
XLogP
5.0081
TPSA
193.1200
HBA / HBD
10 / 5
Rotatable bonds
11
Heavy atoms / rings
64 / 8
Activity summary
IC50 unknown 850.00000000 nM
2 activity record(s) imported
InChIKey
PXGLQUOVJRNPQL-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccc(C(=O)NCc4ccc(CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM50601530 (preferred) BDBM50601530 (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:BDBM50601530 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601530 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)NCc4ccc(CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)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/BDB062409/BDB062409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062409/BDB062409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062409/BDB062409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062409/BDB062409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062409/BDB062409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601530 IC50 850 nM Moderate DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601530 IC50 1180 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1