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BDBM50631529

E3L064355
Internal ID: BDB064355
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064355/BDB064355.sdf
Basic Properties
Compound ID
E3L064355
Internal ID
BDB064355
Molecular formula
C52H59F4N9O7S
Molecular weight
1030.159000
Exact mass
1029.419429
XLogP
6.5127
TPSA
209.1700
HBA / HBD
11 / 6
Rotatable bonds
13
Heavy atoms / rings
73 / 7
Activity summary
EC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
HBHSDSLZXDASLT-FLKKWHKHSA-N
SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)C(C)(C)C)cc1
Aliases
BDBM50631529 (preferred) BDBM50631529 (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:BDBM50631529 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631529 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064355/BDB064355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064355/BDB064355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064355/BDB064355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064355/BDB064355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064355/BDB064355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631529 EC50 4 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1