UCSF

ZINC00160637

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 2-Benzoylthiophene 2-Benzoylthiophene

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 135-00-2 , [135-00-2]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 6.64 -7.5 0 1 0 17 188.251 2 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 124-126?/0.5mm Alfa-Aesar
Boiling_Point 124-126°/0.5mm Alfa-Aesar
BP 300 TCI
Melting_Point 55-57? Alfa-Aesar
Melting_Point 55-57° Alfa-Aesar
MP 56 TCI
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 9200 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 9200 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glutathione conjugation
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Analogs ( Draw Identity 99% 90% 80% 70% )