UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-isopropyl-5-[[(2S)-tetrahydrofuran-2-yl]methylsulfanyl]-1,2,4-triazol-3-amine 4-isopropyl-5-[[(2S)-tetrahydrof…

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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) 1.29 6.68 -11.03 2 5 0 66 242.348 4 ↓

Analogs

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Popular Name: 4-isopropyl-5-[[(2R)-tetrahydrofuran-2-yl]methylsulfanyl]-1,2,4-triazol-3-amine 4-isopropyl-5-[[(2R)-tetrahydrof…

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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) 1.29 6.66 -11.1 2 5 0 66 242.348 4 ↓

Analogs

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Popular Name: (2R,5S)-5-[(5-amino-4-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrahydrofuran-2-carboxylic (2R,5S)-5-[(5-amino-4-isopropyl-…

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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) 0.53 8.04 -56.93 2 7 -1 106 285.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-[(5-amino-4-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrahydrofuran-2-carboxylic (2R,5R)-5-[(5-amino-4-isopropyl-…

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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) 0.53 8.09 -54.42 2 7 -1 106 285.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-5-[(5-amino-4-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrahydrofuran-2-carboxylic (2S,5S)-5-[(5-amino-4-isopropyl-…

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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) 0.53 8.08 -54.89 2 7 -1 106 285.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-[(5-amino-4-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrahydrofuran-2-carboxylic (2S,5R)-5-[(5-amino-4-isopropyl-…

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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) 0.53 8.02 -55.94 2 7 -1 106 285.349 5 ↓

Analogs

41769971
41769971
39565340
39565340
39565341
39565341

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-3-[[(2S)-tetrahydrofuran-2-yl]methylsulfanyl]-1,2,4-triazole 4-isopropyl-3-[[(2S)-tetrahydrof…

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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) 1.49 7.27 -9.67 0 4 0 40 227.333 4 ↓

Analogs

41769968
41769968
39565340
39565340
39565341
39565341

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-3-[[(2R)-tetrahydrofuran-2-yl]methylsulfanyl]-1,2,4-triazole 4-isopropyl-3-[[(2R)-tetrahydrof…

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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) 1.49 7.26 -9.65 0 4 0 40 227.333 4 ↓

Parameters Provided:

ring.id = 176741
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 = 176741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=176741&filter.purchasability=annotated

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