UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Allyl isothiocyanate Allyl isothiocyanate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1900 1.33 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 5813 1.22 Functional ≤ 10μM

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) 2.25 3.02 -27.34 1 1 1 14 100.166 2 ↓
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2 ↓

Analogs

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Popular Name: Benzyl isothiocyanate Benzyl isothiocyanate

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 319 0.91 Binding ≤ 10μM
Z80712-4-O T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other Other 7400 0.72 Functional ≤ 10μM

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) 3.01 4.91 -2.94 0 1 0 12 149.218 2 ↓
Mid Mid (pH 6-8) 3.01 5.47 -29.74 1 1 1 14 150.226 2 ↓

Analogs

5735314
5735314
5751594
5751594

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Popular Name: phenethyl isothiocyanate phenethyl isothiocyanate

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
CP2E1-1-E Cytochrome P450 2E1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9980 0.64 ADME/T ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9800 0.64 Functional ≤ 10μM
Z80712-4-O T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other Other 9700 0.64 Functional ≤ 10μM

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) 3.41 5.69 -2.35 0 1 0 12 163.245 3 ↓

Parameters Provided:

target.name = TRPA1-4-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'TRPA1-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=TRPA1-4-E&target.type=B10&filter.purchasability=purchasable

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