UCSF
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Popular Name: 5-[(2S)-2-(4-pyridyloxymethyl)pyrrolidin-1-yl]sulfonylindoline-2,3-dione 5-[(2S)-2-(4-pyridyloxymethyl)py…

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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 20 0.40 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 142 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 20.4 0.40 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 142.3 0.36 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 20.4 0.40 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 142.3 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) 0.90 2.55 -16.23 1 8 0 109 387.417 5 ↓
Hi High (pH 8-9.5) 1.36 0.58 -48.98 0 8 -1 113 386.409 5 ↓
Mid Mid (pH 6-8) 0.90 3.01 -41.22 2 8 1 111 388.425 5 ↓

Parameters Provided:

ring.id = 223319
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 = 223319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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