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BDBM553434

E3L026094
Internal ID: BDB026094
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026094/BDB026094.sdf
Basic Properties
Compound ID
E3L026094
Internal ID
BDB026094
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 0.62300000 nM
1 activity record(s) imported
InChIKey
IHMQKMXIOLIHGG-OTWHNJEPSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C
Aliases
BDBM553434 (preferred) 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM553434 (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:BDBM553434 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553434 Open - 10.7270/Q27W6GD6
PubChem CID138542202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026094/BDB026094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026094/BDB026094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026094/BDB026094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026094/BDB026094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026094/BDB026094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553434 Kd 0.623 nM Very high DOI: 10.7270/Q27W6GD6 1