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BDBM553501

E3L026161
Internal ID: BDB026161
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026161/BDB026161.sdf
Basic Properties
Compound ID
E3L026161
Internal ID
BDB026161
Molecular formula
C30H33F4N7O3
Molecular weight
615.632000
Exact mass
615.258101
XLogP
3.9992
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
LBKGKRVSMBZRPH-HXUWFJFHSA-N
SMILES
CN(CC1CC1)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
Aliases
BDBM553501 (preferred) BDBM553501 (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:BDBM553501 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553501 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CC1)[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/BDB026161/BDB026161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026161/BDB026161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026161/BDB026161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026161/BDB026161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026161/BDB026161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553501 Kd 16 nM High DOI: 10.7270/Q27W6GD6 1