UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[2-[[4-(3-ethoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxy (3R)-1-[2-[[4-(3-ethoxypropyl)-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) 1.21 9.13 -58.92 0 9 -1 113 432.526 10 ↓

Analogs

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Popular Name: (3S)-1-[2-[[4-(3-ethoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxy (3S)-1-[2-[[4-(3-ethoxypropyl)-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) 1.21 9.13 -58.94 0 9 -1 113 432.526 10 ↓

Analogs

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Popular Name: (2R)-1-[2-[[4-(3-ethoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxy (2R)-1-[2-[[4-(3-ethoxypropyl)-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) -0.13 9.96 -67.02 0 9 -1 113 432.526 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(3-ethoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxy (2S)-1-[2-[[4-(3-ethoxypropyl)-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) -0.13 9.98 -67.4 0 9 -1 113 432.526 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[4-propyl-5-(4-pyridy…

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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) 1.45 9.09 -57.23 0 8 -1 104 388.473 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[4-propyl-5-(4-pyridy…

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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) 1.45 9.09 -57.19 0 8 -1 104 388.473 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[4-propyl-5-(4-pyridy…

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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) 0.12 9.92 -65.25 0 8 -1 104 388.473 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[4-propyl-5-(4-pyridy…

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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) 0.12 9.94 -65.63 0 8 -1 104 388.473 7 ↓

Analogs

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Popular Name: (3R)-1-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[4-allyl-5-(4-pyridyl…

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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) 1.22 8.91 -56.7 0 8 -1 104 386.457 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[4-allyl-5-(4-pyridyl…

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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) 1.22 8.84 -57.62 0 8 -1 104 386.457 7 ↓

Analogs

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Popular Name: 1-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[4-allyl-5-(4-pyridyl)-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) 1.22 8.83 -55.6 0 8 -1 104 386.457 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[4-allyl-5-(4-pyridyl…

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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) -0.12 9.68 -66.11 0 8 -1 104 386.457 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[4-allyl-5-(4-pyridyl…

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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) -0.12 9.73 -64.38 0 8 -1 104 386.457 7 ↓

Analogs

6110322
6110322

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Popular Name: methyl methyl

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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) 2.07 10.11 -16.5 0 8 0 90 403.508 8 ↓

Analogs

4169284
4169284
4169290
4169290
4169291
4169291
6549793
6549793
6904703
6904703

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Popular Name: 2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone 2-[[4-(3-methoxypropyl)-5-(4-pyr…

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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) 1.72 -0.89 -13.2 0 7 0 73 375.498 8 ↓

Analogs

4169291
4169291
6904703
6904703
4169279
4169279

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Popular Name: 2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-piperidyl)-ethanone 2-[[4-(3-methoxypropyl)-5-(4-pyr…

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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) 2.05 -0.72 -12.53 0 7 0 73 389.525 8 ↓

Analogs

6904703
6904703
4169279
4169279
4169290
4169290

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Popular Name: 2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-piperidyl)-ethanone 2-[[4-(3-methoxypropyl)-5-(4-pyr…

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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) 2.05 -0.73 -12.45 0 7 0 73 389.525 8 ↓

Analogs

4169310
4169310
25758769
25758769
25758772
25758772
25758776
25758776

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Popular Name: 2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-piperidyl)-ethanone 2-[[4-(2-methoxyethyl)-5-(4-pyri…

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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) 1.69 -0.7 -11.03 0 7 0 73 375.498 7 ↓

Analogs

25758769
25758769
25758772
25758772
25758776
25758776
4169309
4169309

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Popular Name: 2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-piperidyl)-ethanone 2-[[4-(2-methoxyethyl)-5-(4-pyri…

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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) 1.69 -0.69 -11.08 0 7 0 73 375.498 7 ↓

Parameters Provided:

ring.id = 117042
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 = 117042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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