UCSF
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Analogs

3921767
3921767

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Popular Name: 5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindoline-2,3-dione 5-[(2S)-2-(phenoxymethyl)azetidi…

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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 9570 0.27 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 286.7 0.35 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 286.7 0.35 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 1350 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) 1.92 3.55 -14.56 1 7 0 97 372.402 5 ↓
Mid Mid (pH 6-8) 2.38 1.58 -48.37 0 7 -1 100 371.394 5 ↓

Analogs

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Popular Name: 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonyl-indoline-2,3-dione 1-methyl-5-[(2S)-2-(phenoxymethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 92 0.36 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 363 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 91.7 0.36 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 362.5 0.33 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 3250 0.28 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 362.5 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) 1.99 5.6 -16.4 0 7 0 86 386.429 5 ↓

Parameters Provided:

ring.id = 223310
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 = 223310 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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