UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Piperidine-1-carboxamidine hemisulfate Piperidine-1-carboxamidine hemis…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-3-E Prothrombin (cluster #3 Of 8), Eukaryotic Eukaryotes 150 1.06 Binding ≤ 10μM
TRY1-2-E Trypsin I (cluster #2 Of 5), Eukaryotic Eukaryotes 360 1.00 Binding ≤ 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) 0.33 3.81 -27.95 4 3 1 55 128.199 1 ↓

Analogs

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Popular Name: Cyclohexanemethylamine Cyclohexanemethylamine

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRY1-2-E Trypsin I (cluster #2 Of 5), Eukaryotic Eukaryotes 1170 1.04 Binding ≤ 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) 1.41 2.81 -42.83 3 1 1 28 114.212 1 ↓

Parameters Provided:

target.name = TRY1-2-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 'TRY1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=TRY1-2-E&target.type=B10&filter.purchasability=purchasable

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