UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,6R)-6-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(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) 1.42 8.15 -45.55 1 4 -1 69 304.391 3 ↓
Lo Low (pH 4.5-6) 1.42 6.42 -8.33 2 4 0 66 305.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(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) 1.42 8 -44.64 1 4 -1 69 304.391 3 ↓
Lo Low (pH 4.5-6) 1.42 6.26 -8.55 2 4 0 66 305.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(4R)-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) 1.42 8.13 -58.39 1 4 -1 69 304.391 3 ↓
Lo Low (pH 4.5-6) 1.42 6.99 -11.65 2 4 0 66 305.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(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) 1.42 8.53 -54.04 1 4 -1 69 304.391 3 ↓
Lo Low (pH 4.5-6) 1.42 6.72 -11.87 2 4 0 66 305.399 3 ↓

Parameters Provided:

ring.id = 211890
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 = 211890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211890&filter.purchasability=annotated

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