UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39946834
39946834
39946835
39946835
39946836
39946836
39946837
39946837
3915255
3915255

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Popular Name: Ac-YVAD-CHO Ac-YVAD-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 1 0.36 Binding ≤ 10μM
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 1200 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) -1.15 3.28 -57.26 5 12 -1 194 491.521 13 ↓

Analogs

39946834
39946834
39946835
39946835
39946836
39946836
39946837
39946837
3915255
3915255

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Popular Name: (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]am (3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-…

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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 1 0.36 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) -1.15 3.28 -56.96 5 12 -1 194 491.521 13 ↓

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

38255727
38255727

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.35 Binding ≤ 10μM
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 300 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) 2.84 6.72 -17.47 2 8 0 111 396.415 12 ↓

Analogs

38255727
38255727

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.35 Binding ≤ 10μM
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 300 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) 2.84 6.78 -19.28 2 8 0 111 396.415 12 ↓

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

36981404
36981404
36981408
36981408
36981411
36981411

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Popular Name: Ac-vad-cho Ac-vad-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 1700 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) -1.57 1.67 -48.64 3 9 -1 144 328.345 9 ↓

Analogs

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Popular Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(acetyl-methyl-amino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-…

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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 120 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) -0.90 4.03 -54.3 4 12 -1 185 505.548 13 ↓

Parameters Provided:

target.name = CASP1-1-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 'CASP1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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