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BDBM553402

E3L026063
Internal ID: BDB026063
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026063/BDB026063.sdf
Basic Properties
Compound ID
E3L026063
Internal ID
BDB026063
Molecular formula
C28H29F4N7O3
Molecular weight
587.578000
Exact mass
587.226801
XLogP
3.2190
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
SAOIRDKEKRZOPF-UPCLLVRISA-N
SMILES
CN1CC[C@H]2CN(c3cc(F)c(-c4cnc(N5CCOCC5)nc4)cc3NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)C[C@H]21
Aliases
BDBM553402 (preferred) BDBM553402 (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:BDBM553402 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553402 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@H]2CN(c3cc(F)c(-c4cnc(N5CCOCC5)nc4)cc3NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)C[C@H]21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026063/BDB026063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026063/BDB026063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026063/BDB026063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026063/BDB026063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026063/BDB026063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553402 Kd 24 nM High DOI: 10.7270/Q27W6GD6 1