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BDBM553458

E3L026118
Internal ID: BDB026118
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026118/BDB026118.sdf
Basic Properties
Compound ID
E3L026118
Internal ID
BDB026118
Molecular formula
C28H30F4N6O4S
Molecular weight
622.645000
Exact mass
622.198537
XLogP
3.9098
TPSA
110.8700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
IIYOMRQWPPDRDB-IYBDPMFKSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N4CCOCC4)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553458 (preferred) N-[4-fluoro-5-[2-(morpholine-4-carbonyl)-1,3-thiazol-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553458 (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:BDBM553458 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553458 Open - 10.7270/Q27W6GD6
PubChem CID137376996 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(-c3csc(C(=O)N4CCOCC4)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026118/BDB026118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026118/BDB026118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026118/BDB026118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026118/BDB026118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026118/BDB026118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553458 Kd 2.8 nM Very high DOI: 10.7270/Q27W6GD6 1