UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(6-methyl-2-phenyl-imidazo[3,2-a]pyridin-3-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3- N-(6-methyl-2-phenyl-imidazo[3,2…

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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) 2.73 13.06 -22.45 1 8 0 86 416.485 4 ↓
Mid Mid (pH 6-8) 2.73 13.5 -35.1 2 8 1 87 417.493 4 ↓

Analogs

12535883
12535883

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Popular Name: N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo N-[(1R)-1-[1-(difluoromethyl)ben…

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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) 1.65 8.6 -22.53 1 8 0 87 404.421 5 ↓

Analogs

12535882
12535882

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Popular Name: N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo N-[(1S)-1-[1-(difluoromethyl)ben…

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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) 1.65 8.6 -21.8 1 8 0 87 404.421 5 ↓

Analogs

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Popular Name: 3-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanal 3-(3-oxo-6,7,8,9-tetrahydro-5H-[…

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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) 0.45 5.58 -16.13 0 5 0 57 209.249 3 ↓

Analogs

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Popular Name: 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-o 2-[[4-(2-hydroxyphenyl)piperazin…

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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) 1.70 6.3 -12.83 1 7 0 67 343.431 3 ↓

Analogs

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Popular Name: 2-(2-cyclopropyl-2-oxo-ethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one 2-(2-cyclopropyl-2-oxo-ethyl)-6,…

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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) 0.40 7.48 -17.15 0 5 0 57 235.287 3 ↓

Analogs

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Popular Name: N-[2-[(2R)-2-ethyl-1-piperidyl]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2- N-[2-[(2R)-2-ethyl-1-piperidyl]e…

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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) 1.27 8.6 -47.33 2 7 1 73 350.487 6 ↓

Analogs

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Popular Name: N-[2-[(2S)-2-ethyl-1-piperidyl]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2- N-[2-[(2S)-2-ethyl-1-piperidyl]e…

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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) 1.27 8.62 -47.59 2 7 1 73 350.487 6 ↓

Analogs

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Popular Name: N-(2-isopropylpyrazol-3-yl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetami N-(2-isopropylpyrazol-3-yl)-2-(3…

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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) 0.48 7.53 -20.73 1 8 0 87 318.381 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.76 8.42 -17.13 0 8 0 86 338.408 6 ↓

Parameters Provided:

ring.id = 102812
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 = 102812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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