UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]-N-methyl-methanamine 1-[4-(6,7-dihydro-4H-thieno[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) 1.47 4.66 -41.04 2 3 1 33 280.442 4 ↓
Hi High (pH 8-9.5) 1.47 3.22 -6.79 1 3 0 28 279.434 4 ↓
Lo Low (pH 4.5-6) 1.47 6.86 -95.02 3 3 2 34 281.45 4 ↓

Analogs

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Popular Name: N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]methyl]ethanamine N-[[4-(6,7-dihydro-4H-thieno[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) 1.84 5.52 -40.07 2 3 1 33 294.469 5 ↓
Hi High (pH 8-9.5) 1.84 4.15 -6.56 1 3 0 28 293.461 5 ↓
Lo Low (pH 4.5-6) 1.84 7.72 -94.64 3 3 2 34 295.477 5 ↓

Analogs

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Popular Name: N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]methyl]propan-1-amine N-[[4-(6,7-dihydro-4H-thieno[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) 2.35 6.27 -40.84 2 3 1 33 308.496 6 ↓
Hi High (pH 8-9.5) 2.35 4.91 -6.39 1 3 0 28 307.488 6 ↓
Lo Low (pH 4.5-6) 2.35 8.47 -96.2 3 3 2 34 309.504 6 ↓

Analogs

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Popular Name: N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]methyl]propan-2-amine N-[[4-(6,7-dihydro-4H-thieno[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) 2.14 6.04 -38.42 2 3 1 33 308.496 5 ↓
Hi High (pH 8-9.5) 2.14 4.82 -6.52 1 3 0 28 307.488 5 ↓
Lo Low (pH 4.5-6) 2.14 8.25 -93.49 3 3 2 34 309.504 5 ↓

Analogs

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Popular Name: N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-(6,7-dihydro-4H-thieno[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) 2.65 6.48 -36.27 2 3 1 33 322.523 5 ↓
Hi High (pH 8-9.5) 2.65 5.23 -6.2 1 3 0 28 321.515 5 ↓
Lo Low (pH 4.5-6) 2.65 8.68 -92.28 3 3 2 34 323.531 5 ↓

Analogs

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Popular Name: N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-(6,7-dihydro-4H-thieno[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) 2.59 6.97 -40.76 2 3 1 33 322.523 6 ↓
Hi High (pH 8-9.5) 2.59 5.74 -6.18 1 3 0 28 321.515 6 ↓
Lo Low (pH 4.5-6) 2.59 9.16 -96.57 3 3 2 34 323.531 6 ↓

Analogs

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Popular Name: [4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)thiazol-2-yl]methanamine [4-(6,7-dihydro-4H-thieno[3,2-c]…

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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) 1.09 2.79 -46.63 3 3 1 44 266.415 3 ↓
Mid Mid (pH 6-8) 1.09 2.38 -6.25 2 3 0 42 265.407 3 ↓
Lo Low (pH 4.5-6) 1.09 4.99 -100.4 4 3 2 45 267.423 3 ↓

Analogs

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Popular Name: N-methyl-1-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methanami N-methyl-1-[4-[[(4R)-4-methyl-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) 2.03 4.91 -39.94 2 3 1 33 294.469 4 ↓
Hi High (pH 8-9.5) 2.03 3.47 -5.6 1 3 0 28 293.461 4 ↓
Lo Low (pH 4.5-6) 2.03 7 -92.25 3 3 2 34 295.477 4 ↓

Analogs

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Popular Name: N-methyl-1-[4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methanami N-methyl-1-[4-[[(4S)-4-methyl-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) 2.03 5.27 -41.49 2 3 1 33 294.469 4 ↓
Hi High (pH 8-9.5) 2.03 3.83 -4.8 1 3 0 28 293.461 4 ↓
Lo Low (pH 4.5-6) 2.03 7.36 -93.24 3 3 2 34 295.477 4 ↓

Analogs

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Popular Name: N-[[4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[[(4S)-4-methyl-6,7-dihydr…

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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) 2.40 6.14 -40.49 2 3 1 33 308.496 5 ↓
Hi High (pH 8-9.5) 2.40 4.77 -5.37 1 3 0 28 307.488 5 ↓
Lo Low (pH 4.5-6) 2.40 8.23 -92.76 3 3 2 34 309.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[[(4R)-4-methyl-6,7-dihydr…

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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) 2.40 5.79 -38.99 2 3 1 33 308.496 5 ↓
Hi High (pH 8-9.5) 2.40 4.41 -6.65 1 3 0 28 307.488 5 ↓
Lo Low (pH 4.5-6) 2.40 7.86 -91.74 3 3 2 34 309.504 5 ↓

Analogs

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Popular Name: N-[[4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methyl]propan-1-a N-[[4-[[(4S)-4-methyl-6,7-dihydr…

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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) 2.91 6.9 -41.31 2 3 1 33 322.523 6 ↓
Hi High (pH 8-9.5) 2.91 5.54 -5.31 1 3 0 28 321.515 6 ↓
Lo Low (pH 4.5-6) 2.91 8.98 -94.43 3 3 2 34 323.531 6 ↓

Analogs

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Popular Name: N-[[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methyl]propan-1-a N-[[4-[[(4R)-4-methyl-6,7-dihydr…

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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) 2.91 6.54 -39.74 2 3 1 33 322.523 6 ↓
Hi High (pH 8-9.5) 2.91 5.18 -6.56 1 3 0 28 321.515 6 ↓
Lo Low (pH 4.5-6) 2.91 8.61 -93.38 3 3 2 34 323.531 6 ↓

Analogs

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Popular Name: N-[[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methyl]propan-2-a N-[[4-[[(4R)-4-methyl-6,7-dihydr…

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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) 2.70 6.3 -37.56 2 3 1 33 322.523 5 ↓
Hi High (pH 8-9.5) 2.70 5.07 -5.13 1 3 0 28 321.515 5 ↓
Lo Low (pH 4.5-6) 2.70 8.39 -90.78 3 3 2 34 323.531 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methyl]propan-2-a N-[[4-[[(4S)-4-methyl-6,7-dihydr…

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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) 2.70 6.66 -38.93 2 3 1 33 322.523 5 ↓
Hi High (pH 8-9.5) 2.70 5.43 -4.46 1 3 0 28 321.515 5 ↓
Lo Low (pH 4.5-6) 2.70 8.74 -91.67 3 3 2 34 323.531 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methanamine [4-[[(4R)-4-methyl-6,7-dihydro-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) 1.65 3.04 -45.39 3 3 1 44 280.442 3 ↓
Mid Mid (pH 6-8) 1.65 2.64 -5.96 2 3 0 42 279.434 3 ↓
Lo Low (pH 4.5-6) 1.65 5.12 -97.37 4 3 2 45 281.45 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]thiazol-2-yl]methanamine [4-[[(4S)-4-methyl-6,7-dihydro-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) 1.65 3.4 -47.18 3 3 1 44 280.442 3 ↓
Mid Mid (pH 6-8) 1.65 3 -5.24 2 3 0 42 279.434 3 ↓
Lo Low (pH 4.5-6) 1.65 5.49 -98.56 4 3 2 45 281.45 3 ↓

Parameters Provided:

ring.id = 225991
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 = 225991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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