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5-(4-Fluorophenyl)-3-(methylsulfanyl)-1H-pyrazole

E3L061234
Internal ID: BDB061234
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061234/BDB061234.sdf
Basic Properties
Compound ID
E3L061234
Internal ID
BDB061234
Molecular formula
C10H9FN2S
Molecular weight
208.261000
Exact mass
208.047048
XLogP
2.9377
TPSA
28.6800
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
Kd unknown 1200000.00000000 nM
1 activity record(s) imported
InChIKey
ZDFTZMJWTJLPRE-UHFFFAOYSA-N
SMILES
CSc1cc(-c2ccc(F)cc2)n[nH]1
Aliases
BDBM50578098 (preferred) 5-(4-Fluorophenyl)-3-(methylsulfanyl)-1H-pyrazole (source_name) BDBM50578098 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50578098 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50578098 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2737479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cc(-c2ccc(F)cc2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061234/BDB061234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061234/BDB061234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061234/BDB061234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061234/BDB061234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061234/BDB061234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50578098 Kd 1200000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1