UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]methanamine [(2R)-1-thieno[3,2-d]pyrimidin-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) 0.72 4.5 -47.78 3 4 1 57 235.336 2 ↓
Lo Low (pH 4.5-6) 0.72 4.95 -89.7 4 4 2 58 236.344 2 ↓

Analogs

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Popular Name: [(2S)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]methanamine [(2S)-1-thieno[3,2-d]pyrimidin-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) 0.72 4.53 -47.78 3 4 1 57 235.336 2 ↓
Lo Low (pH 4.5-6) 0.72 4.98 -89.7 4 4 2 58 236.344 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3S)-3-methyl-1-thieno[3,2-d]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) 1.52 8 -45.54 1 5 0 70 263.322 2 ↓
Mid Mid (pH 6-8) 1.52 7.29 -50.15 0 5 -1 69 262.314 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3R)-3-methyl-1-thieno[3,2-d]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) 1.52 7.98 -38.71 1 5 0 70 263.322 2 ↓
Mid Mid (pH 6-8) 1.52 7.34 -48.11 0 5 -1 69 262.314 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3S)-3-ethyl-1-thieno[3,2-d]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) 1.85 8.51 -34.41 1 5 0 70 277.349 3 ↓
Mid Mid (pH 6-8) 1.85 7.77 -49.4 0 5 -1 69 276.341 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3R)-3-ethyl-1-thieno[3,2-d]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) 1.85 8.46 -44.28 1 5 0 70 277.349 3 ↓
Mid Mid (pH 6-8) 1.85 7.87 -49.3 0 5 -1 69 276.341 3 ↓

Analogs

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Popular Name: (3S)-3-propyl-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3S)-3-propyl-1-thieno[3,2-d]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) 2.41 9.28 -34.33 1 5 0 70 291.376 4 ↓
Mid Mid (pH 6-8) 2.41 8.54 -49.71 0 5 -1 69 290.368 4 ↓

Analogs

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Popular Name: (3R)-3-propyl-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3R)-3-propyl-1-thieno[3,2-d]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) 2.41 9.23 -37.58 1 5 0 70 291.376 4 ↓
Mid Mid (pH 6-8) 2.41 8.63 -49.62 0 5 -1 69 290.368 4 ↓

Analogs

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Popular Name: (2R,4R)-4-methoxy-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2R,4R)-4-methoxy-1-thieno[3,2-d…

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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) -0.60 6.14 -57.82 0 6 -1 78 278.313 3 ↓
Lo Low (pH 4.5-6) -0.60 6.5 -49.59 1 6 0 80 279.321 3 ↓

Analogs

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Popular Name: (2R,4S)-4-methoxy-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2R,4S)-4-methoxy-1-thieno[3,2-d…

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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) -0.60 6.14 -59.06 0 6 -1 78 278.313 3 ↓
Lo Low (pH 4.5-6) -0.60 6.5 -48.55 1 6 0 80 279.321 3 ↓

Analogs

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Popular Name: (2S,4R)-4-methoxy-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2S,4R)-4-methoxy-1-thieno[3,2-d…

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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) -0.60 6.05 -53.97 0 6 -1 78 278.313 3 ↓
Lo Low (pH 4.5-6) -0.60 6.58 -47.59 1 6 0 80 279.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methoxy-1-thieno[3,2-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2S,4S)-4-methoxy-1-thieno[3,2-d…

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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) -0.60 6.05 -56.93 0 6 -1 78 278.313 3 ↓
Lo Low (pH 4.5-6) -0.60 6.59 -50.7 1 6 0 80 279.321 3 ↓

Analogs

42434730
42434730

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Popular Name: [(2R)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]methanol [(2R)-1-thieno[3,2-d]pyrimidin-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) 1.28 4.02 -9.2 1 4 0 49 235.312 2 ↓
Lo Low (pH 4.5-6) 1.28 4.48 -28.13 2 4 1 50 236.32 2 ↓

Analogs

42434729
42434729

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Popular Name: [(2S)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]methanol [(2S)-1-thieno[3,2-d]pyrimidin-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) 1.28 4.02 -9.23 1 4 0 49 235.312 2 ↓
Lo Low (pH 4.5-6) 1.28 4.47 -28.1 2 4 1 50 236.32 2 ↓

Parameters Provided:

ring.id = 109087
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 = 109087 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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