UCSF
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Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(4R)-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) 2.28 8.26 -36.07 2 3 1 37 307.483 3 ↓
Mid Mid (pH 6-8) 2.28 7.81 -7.89 1 3 0 32 306.475 3 ↓

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[[(4R)-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) 2.28 8.92 -38.94 2 3 1 37 307.483 3 ↓
Mid Mid (pH 6-8) 2.28 7.95 -9.25 1 3 0 32 306.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(4S)-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) 2.28 8.88 -39.07 2 3 1 37 307.483 3 ↓
Mid Mid (pH 6-8) 2.28 7.89 -8.21 1 3 0 32 306.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[[(4S)-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) 2.28 8.37 -36.47 2 3 1 37 307.483 3 ↓
Mid Mid (pH 6-8) 2.28 7.87 -9.05 1 3 0 32 306.475 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethanone 1-(azepan-1-yl)-2-[[(4R)-4,5,6,7…

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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) 1.95 8.6 -42.9 2 3 1 37 293.456 3 ↓
Mid Mid (pH 6-8) 1.95 7.53 -8.97 1 3 0 32 292.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]ethanone 1-(azepan-1-yl)-2-[[(4S)-4,5,6,7…

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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) 1.95 8.6 -43 2 3 1 37 293.456 3 ↓
Mid Mid (pH 6-8) 1.95 7.41 -8.95 1 3 0 32 292.448 3 ↓

Parameters Provided:

ring.id = 211914
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 = 211914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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