UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4548177
4548177
5771006
5771006
31866889
31866889
36671307
36671307

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Popular Name: 1-methyl-5-nitro-1H-indole-2,3-dione 1-methyl-5-nitro-1H-indole-2,3-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 9700 0.47 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) 0.83 4.65 -12.84 0 6 0 85 206.157 1 ↓

Analogs

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Popular Name: 4-methyl-2-(o-tolyl)pyrrolo[3,4-c]quinoline-1,3-dione 4-methyl-2-(o-tolyl)pyrrolo[3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 8110 0.31 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) 3.44 9.29 -9.44 0 4 0 52 302.333 1 ↓

Analogs

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Popular Name: 1-benzyl-5-thiomorpholinosulfonyl-indoline-2,3-dione 1-benzyl-5-thiomorpholinosulfony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1028 0.31 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1483 0.30 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) 2.17 7.7 -16.92 0 6 0 76 402.497 4 ↓

Analogs

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Popular Name: 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-thiomorpholinosulfonyl-indolin-3-ylidene]propanedinitrile 2-[1-[(4-methoxyphenyl)methyl]-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-2-E Caspase-1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4300 0.23 Binding ≤ 10μM
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1672 0.25 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 188 0.29 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1893 0.24 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) 2.57 9.06 -19.03 0 8 0 116 480.571 5 ↓

Analogs

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Popular Name: 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholinosulfonyl-indolin-3-ylidene]propanedinitrile 2-[1-[(3,4-dichlorophenyl)methyl…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-2-E Caspase-1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5350 0.22 Binding ≤ 10μM
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1993 0.24 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.28 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.22 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) 3.80 10.72 -20.91 0 7 0 107 519.435 4 ↓

Analogs

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Popular Name: 2-(1-benzyl-2-oxo-5-thiomorpholinosulfonyl-indolin-3-ylidene)propanedinitrile 2-(1-benzyl-2-oxo-5-thiomorpholi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-2-E Caspase-1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4575 0.24 Binding ≤ 10μM
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1454 0.26 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 151 0.31 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1625 0.26 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) 2.52 9.76 -16.68 0 7 0 107 450.545 4 ↓

Analogs

36671307
36671307

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-5-nitro-1H-indole-2,3-dione 1-benzyl-5-nitro-1H-indole-2,3-d…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 250 0.44 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) 2.43 8.55 -14.22 0 6 0 85 282.255 3 ↓

Parameters Provided:

target.name = CASP3-2-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 'CASP3-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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