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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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And 5 More

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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

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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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Vendors

And 1 More

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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 ↓

Parameters Provided:

target.name = Q9NBA7-2-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 'Q9NBA7-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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