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Analogs

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Popular Name: (4R)-N-[(1S)-1-(2H-tetrazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(2H-tetrazol-5-yl…

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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) 0.56 3.32 -33.47 2 5 0 69 249.343 3 ↓
Hi High (pH 8-9.5) 0.56 2.77 -38.7 1 5 -1 65 248.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(2H-tetrazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(2H-tetrazol-5-yl…

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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) 0.56 3.93 -32.99 2 5 0 69 249.343 3 ↓
Hi High (pH 8-9.5) 0.56 2.95 -39.43 1 5 -1 65 248.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2H-tetrazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(2H-tetrazol-5-yl…

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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) 0.56 3.95 -33.08 2 5 0 69 249.343 3 ↓
Hi High (pH 8-9.5) 0.56 2.92 -36.97 1 5 -1 65 248.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2H-tetrazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(2H-tetrazol-5-yl…

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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) 0.56 3.34 -33.42 2 5 0 69 249.343 3 ↓
Hi High (pH 8-9.5) 0.56 2.91 -41.4 1 5 -1 65 248.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(1H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(1H-tetrazol-5-ylmethyl)-…

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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) 0.00 3.62 -34.54 2 5 0 69 235.316 3 ↓
Hi High (pH 8-9.5) 0.00 2.56 -38.26 1 5 -1 65 234.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(1H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(1H-tetrazol-5-ylmethyl)-…

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) 0.00 3.61 -34.52 2 5 0 69 235.316 3 ↓
Hi High (pH 8-9.5) 0.00 2.44 -38.34 1 5 -1 65 234.308 3 ↓

Parameters Provided:

ring.id = 210778
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = trackref
iosrcn = bgt

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 = 210778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210778&filter.purchasability=annotated

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