UCSF
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Popular Name: 4-oxo-4-(1-piperidyl)-N-(1,3,4-trioxo-6-isoquinolyl)butanamide 4-oxo-4-(1-piperidyl)-N-(1,3,4-t…

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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 231 0.36 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.41 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 124 0.37 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.39 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 288 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 231 0.36 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 25 0.41 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 124 0.37 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 64 0.39 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 288 0.35 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 231 0.36 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 25 0.41 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 124 0.37 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 64 0.39 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 288 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) 0.34 4.5 -15.54 2 8 0 116 357.366 4 ↓

Parameters Provided:

ring.id = 225901
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 = 225901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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