UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-ethyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-1-ethyl-N-[(4R)-4,5,6,7-tet…

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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) 1.98 7.73 -34.72 2 2 1 16 265.446 3 ↓
Lo Low (pH 4.5-6) 1.98 8.22 -110.27 3 2 2 21 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-ethyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3R)-1-ethyl-N-[(4R)-4,5,6,7-tet…

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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) 1.98 7.82 -33.79 2 2 1 16 265.446 3 ↓
Lo Low (pH 4.5-6) 1.98 8.82 -111.62 3 2 2 21 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-1-methyl-N-[(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) 1.61 7.07 -36 2 2 1 16 251.419 2 ↓
Lo Low (pH 4.5-6) 1.61 7.55 -109.6 3 2 2 21 252.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3R)-1-methyl-N-[(4R)-4,5,6,7-te…

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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) 1.61 7.16 -35.03 2 2 1 16 251.419 2 ↓
Lo Low (pH 4.5-6) 1.61 8.16 -110.93 3 2 2 21 252.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3R)-N-[(4R)-4,5,6,7-tetrahydrob…

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) 1.01 5 -41.27 3 2 1 29 237.392 2 ↓
Lo Low (pH 4.5-6) 1.01 5.94 -115.82 4 2 2 33 238.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3R)-N-[(4S)-4,5,6,7-tetrahydrob…

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) 1.01 4.85 -40.73 3 2 1 29 237.392 2 ↓
Lo Low (pH 4.5-6) 1.01 5.33 -114.74 4 2 2 33 238.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-N-[(4R)-4,5,6,7-tetrahydrob…

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) 1.01 4.9 -40.02 3 2 1 29 237.392 2 ↓
Lo Low (pH 4.5-6) 1.01 5.33 -114.79 4 2 2 33 238.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-3-amine (3S)-N-[(4S)-4,5,6,7-tetrahydrob…

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) 1.01 4.93 -39.51 3 2 1 29 237.392 2 ↓
Lo Low (pH 4.5-6) 1.01 5.94 -115.78 4 2 2 33 238.4 2 ↓

Parameters Provided:

ring.id = 210760
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 = 210760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210760&filter.purchasability=annotated

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