UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2569611
2569611
14618970
14618970
14618975
14618975
14618976
14618976
14618977
14618977

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Popular Name: Oxirane-2,3-dicarboxylic acid diethyl ester Oxirane-2,3-dicarboxylic acid di…

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 207 0.72 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) 0.61 3.48 -9.47 0 5 0 65 188.179 6 ↓

Analogs

2382901
2382901

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Popular Name: Diethyl (2S,3S)-(+)-2,3-epoxysuccinate Diethyl (2S,3S)-(+)-2,3-epoxysuc…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 207 0.72 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) 0.61 3.5 -9.46 0 5 0 65 188.179 6 ↓

Analogs

2382901
2382901

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Popular Name: (2R,3R)-Diethyl2,3-epoxysuccinate (2R,3R)-Diethyl2,3-epoxysuccinate

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 207 0.72 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) 0.61 3.65 -10.69 0 5 0 65 188.179 6 ↓

Analogs

5441068
5441068
13507150
13507150
1532953
1532953

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Popular Name: E-64c E-64c

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.36 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) 0.88 3.05 -48.56 2 7 -1 111 313.374 9 ↓

Analogs

2382901
2382901

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Popular Name: (2S,3S)-3-(Ethoxycarbonyl)-oxirane-2-carboxylicacid (2S,3S)-3-(Ethoxycarbonyl)-oxira…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 11 1.01 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) -0.38 1.93 -47.95 0 5 -1 79 159.117 4 ↓

Analogs

2382901
2382901

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Popular Name: (2S,3S)-3-(Ethoxycarbonyl)-oxirane-2-carboxylic acid (2S,3S)-3-(Ethoxycarbonyl)-oxira…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 11 1.01 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) -0.38 1.59 -42.69 0 5 -1 79 159.117 4 ↓

Analogs

2382901
2382901

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Popular Name: (2S,3S)-3-(Ethoxycarbonyl)-oxirane-2-carboxylicacid (2S,3S)-3-(Ethoxycarbonyl)-oxira…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 11 1.01 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) -0.38 1.54 -42.7 0 5 -1 79 159.117 4 ↓

Analogs

2382901
2382901

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Popular Name: (2S,3S)-3-(Ethoxycarbonyl)-oxirane-2-carboxylicacid (2S,3S)-3-(Ethoxycarbonyl)-oxira…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 11 1.01 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) -0.38 1.96 -48.06 0 5 -1 79 159.117 4 ↓

Analogs

4475165
4475165
13493525
13493525

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Popular Name: E-64 E-64

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.44 Binding ≤ 10μM
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.34 Binding ≤ 10μM
CATH-1-E Cathepsin H (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.41 Binding ≤ 10μM
Q9NBA7-1-E Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.40 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9300 0.28 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 2500 0.31 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) -1.37 1.58 -72.44 7 10 0 174 357.411 12 ↓

Analogs

13493525
13493525
4095645
4095645

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Popular Name: (2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid (2S,3S)-3-(((S)-1-((4-Guanidinob…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.44 Binding ≤ 10μM
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.34 Binding ≤ 10μM
CATH-1-E Cathepsin H (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.41 Binding ≤ 10μM
Q9NBA7-1-E Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.40 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9300 0.28 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 2500 0.31 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) -1.37 1.94 -73.1 7 10 0 174 357.411 12 ↓

Parameters Provided:

target.name = PAPA1-2-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 'PAPA1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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