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BDBM50601531

E3L062410
Internal ID: BDB062410
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062410/BDB062410.sdf
Basic Properties
Compound ID
E3L062410
Internal ID
BDB062410
Molecular formula
C58H72F3N9O11S
Molecular weight
1160.327000
Exact mass
1159.502410
XLogP
4.9959
TPSA
246.0900
HBA / HBD
15 / 6
Rotatable bonds
26
Heavy atoms / rings
82 / 7
Activity summary
IC50 unknown 1540.00000000 nM
2 activity record(s) imported
InChIKey
ACMVOJXLOLDHDX-XTVHMVLRSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)C(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)C4)cc3)cc2)C(C)(C)C)cc1
Aliases
BDBM50601531 (preferred) BDBM50601531 (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:BDBM50601531 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601531 Open - 10.7270/Q20Z77B9 PMID: 33980013
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)C(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)C4)cc3)cc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062410/BDB062410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062410/BDB062410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062410/BDB062410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062410/BDB062410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062410/BDB062410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601531 IC50 12500 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601531 IC50 1540 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1