UCSF
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Analogs

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Popular Name: 2-[5-(3-bromo-2-furyl)-1,2,4-oxadiazol-3-yl]-5-chloro-pyridine 2-[5-(3-bromo-2-furyl)-1,2,4-oxa…

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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 840 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 840 0.47 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 1610 0.45 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) 3.31 4.01 -9.5 0 5 0 65 326.537 2 ↓

Analogs

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Popular Name: 2-[5-(3-bromo-2-furyl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)pyridine 2-[5-(3-bromo-2-furyl)-1,2,4-oxa…

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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 700 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 610 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 610 0.41 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) 3.36 4.51 -9.53 0 5 0 65 360.089 3 ↓

Analogs

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Popular Name: 5-chloro-2-[5-(3-chloro-2-furyl)-1,2,4-oxadiazol-3-yl]pyridine 5-chloro-2-[5-(3-chloro-2-furyl)…

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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 580 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 580 0.49 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 1110 0.46 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) 3.18 3.93 -9.76 0 5 0 65 282.086 2 ↓

Analogs

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Popular Name: 5-(2-furyl)-3-(2-pyridyl)-1,2,4-oxadiazole 5-(2-furyl)-3-(2-pyridyl)-1,2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LUCI_PHOPE Q27757 Luciferin 4-monooxygenase, Phope 1300 0.52 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) 1.72 2.81 -13.59 0 5 0 65 213.196 2 ↓
Lo Low (pH 4.5-6) 1.72 3.36 -34.51 1 5 1 66 214.204 2 ↓

Parameters Provided:

ring.id = 150385
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 = 150385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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