UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[3-[[[4-[(1-ethanimidoyl-4-piperidyl)oxy]phenyl]-methylsulfonyl-amino]methyl]phenyl]benzamidine 3-[3-[[[4-[(1-ethanimidoyl-4-pip…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.31 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.24 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) 2.75 9.49 -89.29 6 8 2 127 521.687 9 ↓

Analogs

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Popular Name: 7-[[8-[(1-ethanimidoyl-4-piperidyl)oxy]-3-oxo-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-2-yl]methyl 7-[[8-[(1-ethanimidoyl-4-piperid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.30 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) 1.95 -3.75 -84.96 6 8 2 119 473.577 6 ↓

Analogs

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Popular Name: 2-[[[4-[(1-ethanimidoyl-4-piperidyl)oxy]phenyl]-methylsulfonyl-amino]methyl]benzothiophene-5-carboxa 2-[[[4-[(1-ethanimidoyl-4-piperi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.34 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.32 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) 2.18 7.58 -93.79 6 8 2 127 501.678 8 ↓

Analogs

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Popular Name: YM60828 YM60828

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.32 Binding ≤ 10μM
THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 8 0.30 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 159 0.25 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 63 0.27 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) 1.40 -6.86 -92.71 6 10 1 167 538.65 10 ↓

Parameters Provided:

annotation.name = TRY2_RAT
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'TRY2\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=TRY2_RAT&filter.purchasability=purchasable

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