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BDBM553054

E3L025718
Internal ID: BDB025718
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025718/BDB025718.sdf
Basic Properties
Compound ID
E3L025718
Internal ID
BDB025718
Molecular formula
C27H29F4N5O4
Molecular weight
563.552000
Exact mass
563.215567
XLogP
4.3931
TPSA
99.7900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 2.41000000 nM
1 activity record(s) imported
InChIKey
JYHUDMVMJYPMOG-GASCZTMLSA-N
SMILES
COc1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnc1OC
Aliases
BDBM553054 (preferred) N-[5-(5,6-dimethoxypyridin-3-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553054 (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:BDBM553054 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553054 Open - 10.7270/Q27W6GD6
PubChem CID137377667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025718/BDB025718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025718/BDB025718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025718/BDB025718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025718/BDB025718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025718/BDB025718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553054 Kd 2.41 nM Very high DOI: 10.7270/Q27W6GD6 1