UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC006285 DNC006285

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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 1530 0.63 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 149 0.74 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 474 0.68 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 386 0.69 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1910 0.62 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) 0.39 2.46 -8.37 1 4 0 67 175.143 0 ↓

Analogs

11686663
11686663

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Popular Name: Z-val-dl-asp-fluoromethylketone Z-val-dl-asp-fluoromethylketone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.39 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
CASP9-1-E Caspase-9 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.43 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) 2.53 -0.48 -46.24 2 8 -1 124 381.38 11 ↓

Analogs

3979277
3979277

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Popular Name: Z-val-dl-asp-fluoromethylketone Z-val-dl-asp-fluoromethylketone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.39 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
CASP9-1-E Caspase-9 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.43 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) 2.53 6.67 -46.81 2 8 -1 125 381.38 11 ↓

Analogs

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Popular Name: 1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(3-pyridyloxymethyl)pyrrolidin-1-yl]sulfonyl-indoline-2,3-dion 1-[(4-methoxyphenyl)methyl]-5-[(…

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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 450 0.25 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 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) 2.84 7.7 -20.45 0 9 0 108 507.568 8 ↓

Analogs

25666883
25666883
25666889
25666889
3874335
3874335
3874334
3874334

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Popular Name: Ac-DEVD-CHO Ac-DEVD-CHO

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 190 0.27 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.29 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 87 0.28 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.28 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) -3.51 -4.57 -187.16 4 15 -3 253 499.453 16 ↓

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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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

31830150
31830150

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Popular Name: PAC 1 PAC 1

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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
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 920 0.29 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 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) 3.22 7.96 -43.98 3 6 1 69 393.511 8 ↓
Mid Mid (pH 6-8) 3.22 8.03 -42.75 3 6 1 69 393.511 8 ↓
Mid Mid (pH 6-8) 3.22 5.76 -13.9 2 6 0 68 392.503 8 ↓

Parameters Provided:

annotation.name = CASP7_HUMAN
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 'CASP7\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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