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BDBM553368

E3L026029
Internal ID: BDB026029
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026029/BDB026029.sdf
Basic Properties
Compound ID
E3L026029
Internal ID
BDB026029
Molecular formula
C29H35F4N5O4
Molecular weight
593.622000
Exact mass
593.262517
XLogP
4.8055
TPSA
97.9800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 2.37000000 nM
1 activity record(s) imported
InChIKey
MNAVPWLEHUTGHS-HDICACEKSA-N
SMILES
CC(C)COC(=O)N1CC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1
Aliases
BDBM553368 (preferred) BDBM553368 (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:BDBM553368 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553368 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COC(=O)N1CC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026029/BDB026029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026029/BDB026029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026029/BDB026029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026029/BDB026029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026029/BDB026029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553368 Kd 2.37 nM Very high DOI: 10.7270/Q27W6GD6 1