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BDBM553435

E3L026095
Internal ID: BDB026095
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026095/BDB026095.sdf
Basic Properties
Compound ID
E3L026095
Internal ID
BDB026095
Molecular formula
C31H37F3N6O3
Molecular weight
598.670000
Exact mass
598.287924
XLogP
4.9083
TPSA
93.8000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 0.77900000 nM
1 activity record(s) imported
InChIKey
BUMOICXGLLMHCG-FGYAAKKASA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
Aliases
BDBM553435 (preferred) BDBM553435 (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:BDBM553435 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553435 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026095/BDB026095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026095/BDB026095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026095/BDB026095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026095/BDB026095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026095/BDB026095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553435 Kd 0.779 nM Very high DOI: 10.7270/Q27W6GD6 1