UCSF

ZINC26829078

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 22 No

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

Find On: PubMed — Wikipedia — Google

CAS Number: 755724-36-8

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) 3.21 4.7 -13.08 3 5 0 81 315.398 4 ↓
Hi High (pH 8-9.5) 3.21 5.48 -49.31 2 5 -1 84 314.39 4 ↓
Lo Low (pH 4.5-6) 3.21 5.14 -37.6 4 5 1 83 316.406 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0507318A1; EP0507318B1; US5300518; US5420144; US5635519 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 150 0.43 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 150 0.43 Functional ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 180 0.43 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.