UCSF
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Analogs

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Popular Name: (2S)-N-cyclohexyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2S)-N-cyclohexyl-2-[[(4R)-4,5,6…

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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) 2.53 7.15 -36.31 3 3 1 46 307.483 4 ↓
Mid Mid (pH 6-8) 2.53 6.59 -7.57 2 3 0 41 306.475 4 ↓

Analogs

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Popular Name: (2R)-N-cyclohexyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2R)-N-cyclohexyl-2-[[(4R)-4,5,6…

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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) 2.53 7.71 -38.86 3 3 1 46 307.483 4 ↓
Mid Mid (pH 6-8) 2.53 6.74 -9.23 2 3 0 41 306.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2S)-N-cyclohexyl-2-[[(4S)-4,5,6…

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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) 2.53 7.74 -38.89 3 3 1 46 307.483 4 ↓
Mid Mid (pH 6-8) 2.53 6.74 -7.89 2 3 0 41 306.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2R)-N-cyclohexyl-2-[[(4S)-4,5,6…

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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) 2.53 7.19 -36.39 3 3 1 46 307.483 4 ↓
Mid Mid (pH 6-8) 2.53 6.71 -9.36 2 3 0 41 306.475 4 ↓

Analogs

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Popular Name: N-cyclohexyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-cyclohexyl-2-[[(4R)-4,5,6,7-te…

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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 7.19 -43.21 3 3 1 46 293.456 4 ↓
Mid Mid (pH 6-8) 2.70 6.13 -8.97 2 3 0 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-cyclohexyl-2-[[(4S)-4,5,6,7-te…

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) 2.70 7.19 -43.19 3 3 1 46 293.456 4 ↓
Mid Mid (pH 6-8) 2.70 6.02 -8.98 2 3 0 41 292.448 4 ↓

Parameters Provided:

ring.id = 211913
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 = 211913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211913&filter.purchasability=annotated

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