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BDBM50592581

E3L062003
Internal ID: BDB062003
Activity data available Local docking-ready structure
Dock with Q7Z4S6
Structure
/e3_file/ligand_db/generated/BDB062003/BDB062003.sdf
Basic Properties
Compound ID
E3L062003
Internal ID
BDB062003
Molecular formula
C16H17FN4OS
Molecular weight
332.404000
Exact mass
332.110710
XLogP
2.3684
TPSA
63.7400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 13300.00000000 nM
1 activity record(s) imported
InChIKey
WUQLEOOOWJRETO-MRXNPFEDSA-N
SMILES
C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
Aliases
BDBM50592581 (preferred) (5S)-5-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-5-methyl-4H-1,3-oxazol-2-amine (source_name) BDBM50592581 (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:BDBM50592581 medium
; target=Kinesin-like protein KIF21A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592581 Open - 10.7270/Q27085D8 PMID: 35777718
PubChem CID168271474 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)CN=C(N)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062003/BDB062003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062003/BDB062003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062003/BDB062003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062003/BDB062003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062003/BDB062003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kinesin-like protein KIF21A
Q7Z4S6
E3 ligase component 		BindingDB:BDBM50592581 IC50 >13300 nM Low DOI: 10.7270/Q27085D8
PMID: 35777718 		1