UCSF
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Analogs

45664183
45664183
45664184
45664184

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Popular Name: (1S)-1,2-bis(2-thienyl)-N-[2-(2-thienyl)ethyl]ethanamine (1S)-1,2-bis(2-thienyl)-N-[2-(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) 4.99 9.52 -3.95 1 1 0 12 319.52 7 ↓
Lo Low (pH 4.5-6) 4.99 10.72 -38.73 2 1 1 17 320.528 7 ↓

Analogs

45664183
45664183
45664184
45664184

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1,2-bis(2-thienyl)-N-[2-(2-thienyl)ethyl]ethanamine (1R)-1,2-bis(2-thienyl)-N-[2-(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) 4.99 9.6 -3.8 1 1 0 12 319.52 7 ↓
Lo Low (pH 4.5-6) 4.99 10.74 -35.93 2 1 1 17 320.528 7 ↓

Analogs

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Popular Name: (2S)-N-[(1S)-1,2-bis(2-thienyl)ethyl]-1-(2-thienyl)propan-2-amine (2S)-N-[(1S)-1,2-bis(2-thienyl)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) 5.32 9.47 -3.43 1 1 0 12 333.547 7 ↓
Lo Low (pH 4.5-6) 5.32 10.99 -30.09 2 1 1 17 334.555 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1,2-bis(2-thienyl)ethyl]-1-(2-thienyl)propan-2-amine (2R)-N-[(1S)-1,2-bis(2-thienyl)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) 5.32 10.17 -3.51 1 1 0 12 333.547 7 ↓
Lo Low (pH 4.5-6) 5.32 11.26 -32.92 2 1 1 17 334.555 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1,2-bis(2-thienyl)ethyl]-1-(2-thienyl)propan-2-amine (2S)-N-[(1R)-1,2-bis(2-thienyl)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) 5.32 10.2 -3.44 1 1 0 12 333.547 7 ↓
Lo Low (pH 4.5-6) 5.32 11.3 -28.83 2 1 1 17 334.555 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1,2-bis(2-thienyl)ethyl]-1-(2-thienyl)propan-2-amine (2R)-N-[(1R)-1,2-bis(2-thienyl)e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.32 9.56 -2.96 1 1 0 12 333.547 7 ↓
Lo Low (pH 4.5-6) 5.32 11 -30.17 2 1 1 17 334.555 7 ↓

Parameters Provided:

ring.id = 547965
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 = 547965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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