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BDBM553438

E3L026098
Internal ID: BDB026098
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026098/BDB026098.sdf
Basic Properties
Compound ID
E3L026098
Internal ID
BDB026098
Molecular formula
C30H35F3N6O3
Molecular weight
584.643000
Exact mass
584.272274
XLogP
4.5198
TPSA
93.8000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 0.95900000 nM
1 activity record(s) imported
InChIKey
HWUPKHRPPLFJJI-GBESFXJTSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
Aliases
BDBM553438 (preferred) 4-(difluoromethyl)-N-[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM553438 (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:BDBM553438 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553438 Open - 10.7270/Q27W6GD6
PubChem CID137377533 Open -
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(N4CCN(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/BDB026098/BDB026098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026098/BDB026098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026098/BDB026098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026098/BDB026098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026098/BDB026098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553438 Kd 0.959 nM Very high DOI: 10.7270/Q27W6GD6 1