UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4475165
4475165
13493525
13493525

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Popular Name: E-64 E-64

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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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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 ↓

Analogs

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Popular Name: N'-[(E)-(5-chloro-2-hydroxy-benzylidene)amino]-N-(m-tolyl)succinamide N'-[(E)-(5-chloro-2-hydroxy-benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.29 Binding ≤ 10μM
Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5400 0.29 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) 3.75 5.4 -13.97 3 6 0 91 359.813 6 ↓
Hi High (pH 8-9.5) 3.75 6.17 -52.67 2 6 -1 94 358.805 6 ↓

Analogs

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Popular Name: 3-[(E)-[5-[(2,3-dihydroxyphenyl)methyleneamino]-1-naphthyl]iminomethyl]benzene-1,2-diol 3-[(E)-[5-[(2,3-dihydroxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4600 0.25 Binding ≤ 10μM
Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6900 0.24 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8800 0.24 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) 4.59 4.68 -16.46 4 6 0 106 398.418 4 ↓
Hi High (pH 8-9.5) 4.59 5.37 -97.83 2 6 -2 111 396.402 4 ↓
Hi High (pH 8-9.5) 4.59 4.42 -52.78 3 6 -1 108 397.41 4 ↓

Analogs

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Popular Name: 4-[(E)-[3-chloro-4-[(E)-(2,4-dihydroxybenzylidene)amino]phenyl]iminomethyl]resorcinol 4-[(E)-[3-chloro-4-[(E)-(2,4-dih…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.29 Binding ≤ 10μM
Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 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) 4.48 -5.75 -14.84 4 6 0 105 382.803 4 ↓

Analogs

4015945
4015945
13458783
13458783
33246262
33246262

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Popular Name: 2-[(N'E)-N'-[[4-[(E)-[(2-carboxyphenyl)hydrazono]methyl]phenyl]methylene]hydrazino]benzoic 2-[(N'E)-N'-[[4-[(E)-[(2-carboxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4900 0.25 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) 7.68 12.4 -101.83 2 8 -2 129 400.394 8 ↓

Analogs

632045
632045

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Popular Name: 2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-N-[4-(1H-tetraazol-1-yl)phenyl]acetamide 2-[(1-phenyl-1H-tetraazol-5-yl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.27 Binding ≤ 10μM
Q9NBA7-1-E Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 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) 0.97 2.73 -18.92 1 10 0 116 379.409 6 ↓

Parameters Provided:

annotation.name = Q9NBA7_PLAFA
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 'Q9NBA7\\_PLAFA' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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