UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.59 7.27 -31.42 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.59 6.82 -5.57 1 3 0 30 261.394 4 ↓

Analogs

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

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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) 1.59 7.65 -37.65 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.59 6.45 -6.15 1 3 0 30 261.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.59 7.91 -33.53 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.59 6.95 -5.7 1 3 0 30 261.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.59 7.08 -37.4 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.59 6.45 -6.46 1 3 0 30 261.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(2-pyrazol-1-ylethyl)-4,5…

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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) 1.26 6.93 -43.92 2 3 1 34 248.375 4 ↓
Hi High (pH 8-9.5) 1.26 5.75 -6.31 1 3 0 30 247.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(2-pyrazol-1-ylethyl)-4,5…

Find On: PubMed — Wikipedia — Google

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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) 1.26 6.92 -44.25 2 3 1 34 248.375 4 ↓
Hi High (pH 8-9.5) 1.26 5.86 -5.81 1 3 0 30 247.367 4 ↓

Parameters Provided:

ring.id = 210720
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 = 210720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210720&filter.purchasability=annotated

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