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BDBM553388

E3L026049
Internal ID: BDB026049
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026049/BDB026049.sdf
Basic Properties
Compound ID
E3L026049
Internal ID
BDB026049
Molecular formula
C27H27F4N7O3
Molecular weight
573.551000
Exact mass
573.211151
XLogP
2.8768
TPSA
115.4800
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 168.00000000 nM
1 activity record(s) imported
InChIKey
VSEFXESDWRVNJA-OYHNWAKOSA-N
SMILES
O=C(Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H]2CCN[C@@H]2C1)c1c[nH]c(=O)cc1C(F)(F)F
Aliases
BDBM553388 (preferred) BDBM553388 (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:BDBM553388 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553388 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H]2CCN[C@@H]2C1)c1c[nH]c(=O)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026049/BDB026049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026049/BDB026049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026049/BDB026049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026049/BDB026049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026049/BDB026049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553388 Kd 168 nM Moderate DOI: 10.7270/Q27W6GD6 1