UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.86 6.63 -54.27 1 4 -1 69 264.326 3 ↓
Lo Low (pH 4.5-6) 0.86 4.64 -14.51 2 4 0 66 265.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.86 6.41 -53.62 1 4 -1 69 264.326 3 ↓
Lo Low (pH 4.5-6) 0.86 4.48 -14.6 2 4 0 66 265.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.86 6.66 -49.69 1 4 -1 69 264.326 3 ↓
Lo Low (pH 4.5-6) 0.86 4.67 -9.93 2 4 0 66 265.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.86 6.51 -51.64 1 4 -1 69 264.326 3 ↓
Lo Low (pH 4.5-6) 0.86 4.51 -10.66 2 4 0 66 265.334 3 ↓

Parameters Provided:

ring.id = 210816
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 = 210816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210816&filter.purchasability=annotated

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