UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-phenyl-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-phenyl-N'-(1,3,4-trioxo-6-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 201 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 201 0.35 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 201 0.35 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 4.2 -17.25 3 8 0 125 365.345 5 ↓

Analogs

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Popular Name: N-(2-methoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(2-methoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 537 0.30 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 113 0.34 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 137 0.33 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 218 0.32 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 835 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 537 0.30 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 113 0.34 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 137 0.33 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 218 0.32 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 835 0.29 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 537 0.30 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 113 0.34 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 137 0.33 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 218 0.32 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 835 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) 0.89 3.65 -17.44 3 9 0 134 395.371 6 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(4-methoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 158 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 158 0.33 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 158 0.33 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) 0.94 3.49 -18.6 3 9 0 134 395.371 6 ↓

Analogs

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Popular Name: N-(3-methoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(3-methoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 148 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 148 0.33 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 148 0.33 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) 0.92 3.51 -19.77 3 9 0 134 395.371 6 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(4-fluorophenyl)-N'-(1,3,4-tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 145 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 145 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 145 0.34 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) 1.05 4.27 -17.63 3 8 0 125 383.335 5 ↓

Analogs

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Popular Name: N-(3-ethoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(3-ethoxyphenyl)-N'-(1,3,4-tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 55 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 55 0.34 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) 1.29 4.44 -19.6 3 9 0 134 409.398 7 ↓

Analogs

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Popular Name: N-(3-propoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(3-propoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 71 0.32 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 71 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) 1.80 5.23 -17.6 3 9 0 134 423.425 8 ↓

Parameters Provided:

ring.id = 225908
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 = 225908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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