UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143559
36143559

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Popular Name: [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5…

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Activity (Go SEA)

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 8790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8790 0.17 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) 2.62 5.17 -28.1 3 12 0 156 572.574 9 ↓

Analogs

36143555
36143555

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Popular Name: [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8790 0.17 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) 2.62 5.43 -24.64 3 12 0 156 572.574 9 ↓

Analogs

36143567
36143567
59353180
59353180
59353181
59353181

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Popular Name: [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2S,3S)-2-hydroxy-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8250 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8250 0.17 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) 3.61 7.31 -26.08 3 11 0 147 591.02 8 ↓

Analogs

59353180
59353180
59353181
59353181
36143563
36143563

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]amino]-2-oxo-ethyl]-2-oxo-5-phenyl-3H-1,4- [(3R)-1-[2-[[(2R,3S)-2-hydroxy-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8250 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 8250 0.17 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) 3.61 7.57 -22.63 3 11 0 147 591.02 8 ↓

Parameters Provided:

ring.id = 68556
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 68556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68556&filter.purchasability=annotated

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