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BDBM553495

E3L026155
Internal ID: BDB026155
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026155/BDB026155.sdf
Basic Properties
Compound ID
E3L026155
Internal ID
BDB026155
Molecular formula
C29H33F4N7O4
Molecular weight
619.620000
Exact mass
619.253015
XLogP
3.2356
TPSA
115.9200
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
ZAQUKCIZHSPYRP-LJQANCHMSA-N
SMILES
COCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
Aliases
BDBM553495 (preferred) BDBM553495 (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:BDBM553495 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553495 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026155/BDB026155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026155/BDB026155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026155/BDB026155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026155/BDB026155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026155/BDB026155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553495 Kd 17 nM High DOI: 10.7270/Q27W6GD6 1