UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-3-amine 2-[3-[3-(trifluoromethyl)phenyl]…

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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) 3.79 4.82 -10.17 2 4 0 65 311.288 3 ↓
Mid Mid (pH 6-8) 3.79 4.64 -48.82 3 4 1 67 312.296 3 ↓

Analogs

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Popular Name: 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine 2-[3-(2-fluorophenyl)-1,2,4-oxad…

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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) 3.04 3.8 -12.95 2 4 0 65 261.281 2 ↓
Lo Low (pH 4.5-6) 3.04 3.65 -43.69 3 4 1 67 262.289 2 ↓

Analogs

3962072
3962072

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Popular Name: 5-(3-chloro-2-thienyl)-3-phenyl-1,2,4-oxadiazole 5-(3-chloro-2-thienyl)-3-phenyl-…

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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 760 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 760 0.50 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 2820 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) 4.12 6.33 -8.44 0 3 0 39 262.721 2 ↓

Analogs

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Popular Name: 5-(3-chloro-2-thienyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole 5-(3-chloro-2-thienyl)-3-[4-(tri…

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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 890 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 430 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 430 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) 5.09 6.13 -6.48 0 4 0 48 346.717 4 ↓

Analogs

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Popular Name: 5-(3-chloro-2-thienyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole 5-(3-chloro-2-thienyl)-3-(4-meth…

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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 4170 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1450 0.43 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) 4.17 5.64 -8.62 0 4 0 48 292.747 3 ↓

Analogs

3962072
3962072

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Popular Name: 5-(3-chloro-2-thienyl)-3-(p-tolyl)-1,2,4-oxadiazole 5-(3-chloro-2-thienyl)-3-(p-toly…

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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 3660 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1420 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) 4.57 7.01 -8.28 0 3 0 39 276.748 2 ↓

Analogs

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Popular Name: 4-[5-(3-chloro-2-thienyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-aniline 4-[5-(3-chloro-2-thienyl)-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) 4.22 6.72 -9.11 0 4 0 42 305.79 3 ↓

Analogs

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

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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 900 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 280 0.44 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 280 0.44 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) 4.99 7.35 -8.66 0 3 0 39 330.718 3 ↓

Analogs

3962072
3962072

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Popular Name: 5-(3-chloro-2-thienyl)-3-(3,4-dichlorophenyl)-1,2,4-oxadiazole 5-(3-chloro-2-thienyl)-3-(3,4-di…

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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 370 0.47 Binding ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1400 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 370 0.47 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 1410 0.43 Binding ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 1400 0.43 Functional ≤ 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) 5.40 7.3 -6.22 0 3 0 39 331.611 2 ↓

Analogs

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

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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 930 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 560 0.40 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 560 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) 5.62 7.74 -7.51 0 3 0 39 365.163 3 ↓

Analogs

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Popular Name: 3-(4-chloro-2-methyl-phenyl)-5-(3-chloro-2-thienyl)-1,2,4-oxadiazole 3-(4-chloro-2-methyl-phenyl)-5-(…

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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 910 0.45 Binding ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 910 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 380 0.47 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 380 0.47 Binding ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 910 0.45 Functional ≤ 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) 5.17 7.72 -6.43 0 3 0 39 311.193 2 ↓

Analogs

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

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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 3320 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 1320 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) 4.93 6.94 -6.34 0 3 0 39 341.617 2 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-5-(3-ethoxy-2-thienyl)-1,2,4-oxadiazole 3-(4-chlorophenyl)-5-(3-ethoxy-2…

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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) 4.55 6.69 -9.11 0 4 0 48 306.774 4 ↓

Analogs

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Popular Name: 2-[3-(3-chloro-4-fluoro-phenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine 2-[3-(3-chloro-4-fluoro-phenyl)-…

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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) 3.69 4.22 -7.73 2 4 0 65 295.726 2 ↓
Lo Low (pH 4.5-6) 3.69 4.07 -43.32 3 4 1 67 296.734 2 ↓

Analogs

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

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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) 4.25 5.46 -18.51 2 6 0 80 342.424 5 ↓

Analogs

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

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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) 3.87 4.86 -18.32 2 6 0 80 328.397 5 ↓

Analogs

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

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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) 4.09 5.68 -18.17 2 6 0 80 342.424 5 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-3-[3-[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]phenyl]urea 1-(2-methoxyethyl)-3-[3-[5-(2-th…

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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) 2.98 3.18 -18.9 2 7 0 89 344.396 6 ↓

Analogs

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Popular Name: N-[(1S)-1-[[cyano(methyl)amino]-methyl-carbamoyl]-3-methyl-butyl]-4-[5-(2-thienyl)-1,2,4-oxadiazol-3 N-[(1S)-1-[[cyano(methyl)amino]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 0.36 0.41 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.1 0.44 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 0.22 0.42 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 0.15 0.43 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 0.36 0.41 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 0.1 0.44 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 0.22 0.42 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 0.15 0.43 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) 3.47 10.93 -14.57 1 9 0 115 452.54 8 ↓

Analogs

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Popular Name: N-[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-thienyl]methyl]acetamide N-[[5-[3-(4-methoxyphenyl)-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) 2.73 4.19 -12.14 1 6 0 77 329.381 5 ↓

Parameters Provided:

ring.id = 53991
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 = 53991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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