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6-Chlorothiochroman-4-one

E3L057128
Internal ID: BDB057128
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057128/BDB057128.sdf
Basic Properties
Compound ID
E3L057128
Internal ID
BDB057128
Molecular formula
C9H7ClOS
Molecular weight
198.674000
Exact mass
197.990614
XLogP
3.0185
TPSA
17.0700
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Kd unknown 6.70000000 nM
2 activity record(s) imported
InChIKey
OKHUUKHZUNKSQA-UHFFFAOYSA-N
SMILES
O=C1CCSc2ccc(Cl)cc21
Aliases
BDBM50463159 (preferred) 6-Chlorothiochroman-4-one (source_name) BDBM50463159 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463159 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463159 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463159 Open - 10.1021/acs.jmedchem.2c01882; 10.1021/acs.jmedchem.8b00842 PMID: 36821822; 30040896
PubChem CID248065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCSc2ccc(Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057128/BDB057128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057128/BDB057128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057128/BDB057128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057128/BDB057128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057128/BDB057128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50463159 Kd 6.7 nM Very high DOI: 10.1021/acs.jmedchem.8b00842
PMID: 30040896 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50463159 Kd 6700000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1