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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(3-chloro-2-furyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole 5-(3-chloro-2-furyl)-3-(4-nitrop…

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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 1970 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1970 0.40 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) 3.43 6.01 -9.02 0 7 0 98 291.65 3 ↓

Analogs

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Popular Name: 5-(3-bromo-2-furyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole 5-(3-bromo-2-furyl)-3-(4-chlorop…

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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 830 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 830 0.47 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 1080 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) 4.28 5.94 -7.23 0 4 0 52 325.549 2 ↓

Analogs

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

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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 1740 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1490 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) 4.15 5.86 -7.51 0 4 0 52 281.098 2 ↓

Analogs

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Popular Name: 5-(3-bromo-2-furyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 5-(3-bromo-2-furyl)-3-[4-(triflu…

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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 2010 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1070 0.40 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) 4.50 6.42 -7.42 0 4 0 52 359.101 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-chloro-2-furyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 5-(3-chloro-2-furyl)-3-[4-(trifl…

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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 520 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 480 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 480 0.42 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) 4.37 6.34 -7.67 0 4 0 52 314.65 3 ↓

Analogs

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Popular Name: 1-[3-[5-(5-bromo-2-furyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propyl-urea 1-[3-[5-(5-bromo-2-furyl)-1,2,4-…

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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) 4.16 4.59 -16.9 2 7 0 93 391.225 5 ↓

Analogs

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Popular Name: N-[[5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-furyl]methyl]acetamide N-[[5-[3-(3-chlorophenyl)-1,2,4-…

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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) 2.68 4.43 -12.72 1 6 0 81 317.732 4 ↓

Analogs

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Popular Name: N-[[5-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-furyl]methyl]acetamide N-[[5-[3-(3,4-dimethoxyphenyl)-1…

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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) 1.67 3.13 -14.99 1 8 0 100 343.339 6 ↓

Analogs

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Popular Name: 3-(3-fluoro-4-methyl-phenyl)-5-[5-(methylsulfonylmethyl)-2-furyl]-1,2,4-oxadiazole 3-(3-fluoro-4-methyl-phenyl)-5-[…

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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) 3.02 3.8 -21.91 0 6 0 86 336.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.91 3.6 -12.63 0 6 0 71 272.26 4 ↓

Parameters Provided:

ring.id = 150379
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 = 150379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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