UCSF
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Analogs

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Popular Name: (1R,6S)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.65 -56.46 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 3.6 -22.78 3 8 0 125 391.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.67 -59.69 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 4.2 -20.23 3 8 0 125 391.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.54 -77.34 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 4.21 -25.78 3 8 0 125 391.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[3-(4,5-dihydro-3H-py…

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) 1.40 5.4 -54.86 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 3.63 -18.09 3 8 0 125 391.449 5 ↓

Parameters Provided:

ring.id = 116798
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 = 116798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116798&filter.purchasability=annotated

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