UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-2-carboxylic (2R)-1-[[(4R)-4,5,6,7-tetrahydro…

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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) 0.32 8.65 -68.84 1 5 -1 72 307.395 2 ↓

Analogs

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Popular Name: (2R)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-2-carboxylic (2R)-1-[[(4S)-4,5,6,7-tetrahydro…

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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) 0.32 8.24 -67.69 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-2-carboxylic (2S)-1-[[(4R)-4,5,6,7-tetrahydro…

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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) 0.32 8.89 -70.27 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-2-carboxylic (2S)-1-[[(4S)-4,5,6,7-tetrahydro…

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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) 0.32 8.54 -70.12 1 5 -1 72 307.395 2 ↓

Analogs

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Popular Name: (3S)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-3-carboxylic (3S)-1-[[(4R)-4,5,6,7-tetrahydro…

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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) 1.65 7.92 -44.43 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-3-carboxylic (3S)-1-[[(4S)-4,5,6,7-tetrahydro…

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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) 1.65 7.52 -46.09 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-3-carboxylic (3R)-1-[[(4R)-4,5,6,7-tetrahydro…

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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) 1.65 7.89 -55.66 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-3-carboxylic (3R)-1-[[(4S)-4,5,6,7-tetrahydro…

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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) 1.65 7.49 -56.23 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-4-carboxylic 1-[[(4R)-4,5,6,7-tetrahydrobenzo…

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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) 1.65 7.87 -49.53 1 5 -1 72 307.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]piperidine-4-carboxylic 1-[[(4S)-4,5,6,7-tetrahydrobenzo…

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) 1.65 7.57 -52.41 1 5 -1 72 307.395 2 ↓

Parameters Provided:

ring.id = 212451
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 = 212451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212451&filter.purchasability=annotated

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