UCSF
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Analogs

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Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]pyridine-3-carboxylic 5-[[(3R)-1,1-dioxothiolan-3-yl]c…

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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) -0.55 -0.26 -64.65 2 8 -1 128 298.3 3 ↓
Lo Low (pH 4.5-6) -0.55 0.2 -67.15 3 8 0 130 299.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]pyridine-3-carboxylic 5-[[(3S)-1,1-dioxothiolan-3-yl]c…

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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) -0.55 -0.24 -63.86 2 8 -1 128 298.3 3 ↓
Lo Low (pH 4.5-6) -0.55 0.22 -66.6 3 8 0 130 299.308 3 ↓

Analogs

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Popular Name: 5-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]amino]pyridine-3-carboxylic 5-[[[(3R)-1,1-dioxothiolan-3-yl]…

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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) -0.31 1.77 -67.12 1 8 -1 119 312.327 3 ↓
Lo Low (pH 4.5-6) -0.31 2.23 -68.77 2 8 0 121 313.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[[(3S)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]amino]pyridine-3-carboxylic 5-[[[(3S)-1,1-dioxothiolan-3-yl]…

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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) -0.31 1.78 -65.65 1 8 -1 119 312.327 3 ↓
Lo Low (pH 4.5-6) -0.31 2.24 -67.95 2 8 0 121 313.335 3 ↓

Analogs

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Popular Name: 5-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoylamino]pyridine-3-carboxylic 5-[[(3S)-3-methyl-1,1-dioxo-thio…

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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) -0.11 0.08 -63.13 2 8 -1 128 312.327 3 ↓
Lo Low (pH 4.5-6) -0.11 0.54 -65.3 3 8 0 130 313.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoylamino]pyridine-3-carboxylic 5-[[(3R)-3-methyl-1,1-dioxo-thio…

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) -0.11 0.15 -63.05 2 8 -1 128 312.327 3 ↓
Lo Low (pH 4.5-6) -0.11 0.61 -64.44 3 8 0 130 313.335 3 ↓

Parameters Provided:

ring.id = 189513
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 = 189513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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