UCSF

ZINC00007873

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 Yes

Popular Name: 6-Benzothiazolol, 2-(ethylamino)-4,7-dimethyl-5-(3-pyridinylmethyl)- 6-Benzothiazolol, 2-(ethylamino)…

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CAS Number: 145096-32-8

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) 3.89 -3.09 -10.9 2 4 0 58 313.426 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 230 0.42 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 100 0.45 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 390 0.41 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 100 0.45 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 390 0.41 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 230 0.42 Functional ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 650 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
G alpha (q) signalling events
Leukotriene receptors
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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