UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-2-carboxamide (2S)-N-[(4R)-4,5,6,7-tetrahydrob…

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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) 1.19 5.69 -36.62 3 3 1 46 265.402 2 ↓
Mid Mid (pH 6-8) 1.19 4.36 -8.51 2 3 0 41 264.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-2-carboxamide (2S)-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) 1.19 5.52 -37.75 3 3 1 46 265.402 2 ↓
Mid Mid (pH 6-8) 1.19 4.19 -8.6 2 3 0 41 264.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-2-carboxamide (2R)-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) 1.19 5.69 -37.11 3 3 1 46 265.402 2 ↓
Mid Mid (pH 6-8) 1.19 4.31 -7.88 2 3 0 41 264.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-2-carboxamide (2R)-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) 1.19 5.51 -37.56 3 3 1 46 265.402 2 ↓
Mid Mid (pH 6-8) 1.19 4.15 -8.03 2 3 0 41 264.394 2 ↓

Parameters Provided:

ring.id = 212111
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 = 212111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212111&filter.purchasability=annotated

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