UCSF

ZINC26828762

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 21 No

Popular Name: 6-Benzothiazolol, 2-amino-5-methoxy-7-methyl-4-(3-pyridinylmethyl)- 6-Benzothiazolol, 2-amino-5-meth…

Find On: PubMed — Wikipedia — Google

CAS Number: 756789-19-2

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) 2.75 4.07 -13.2 3 5 0 81 301.371 3 ↓
Hi High (pH 8-9.5) 2.75 4.78 -49.05 2 5 -1 84 300.363 3 ↓
Lo Low (pH 4.5-6) 2.75 4.51 -37.88 4 5 1 83 302.379 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0507318A1; EP0507318B1; US5300518; US5420144 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 170 0.45 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 170 0.45 Functional ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 110 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

No pre-computed analogs available. Try a structural similarity search.