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BDBM50592582

E3L062004
Internal ID: BDB062004
Activity data available Local docking-ready structure
Dock with Q7Z4S6
Structure
/e3_file/ligand_db/generated/BDB062004/BDB062004.sdf
Basic Properties
Compound ID
E3L062004
Internal ID
BDB062004
Molecular formula
C18H16FN5O3S
Molecular weight
401.423000
Exact mass
401.095789
XLogP
3.2208
TPSA
86.3200
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
QBSDZSVXFHUEOG-SFHVURJKSA-N
SMILES
C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1
Aliases
BDBM50592582 (preferred) (2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (source_name) BDBM50592582 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q7Z4S6 KIF21A;KIAA1708;KIF2
Kinesin-like protein KIF21A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50592582 medium
; target=Kinesin-like protein KIF21A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592582 Open - 10.7270/Q27085D8 PMID: 35777718
PubChem CID122460330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062004/BDB062004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062004/BDB062004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062004/BDB062004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062004/BDB062004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062004/BDB062004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kinesin-like protein KIF21A
Q7Z4S6
E3 ligase component 		BindingDB:BDBM50592582 IC50 >40000 nM Low DOI: 10.7270/Q27085D8
PMID: 35777718 		1