UCSF
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Analogs

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Popular Name: 4-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-sulfonamide 4-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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) 0.90 1.18 -41.94 4 5 1 77 288.418 3 ↓
Hi High (pH 8-9.5) 0.90 -1.25 -8.43 3 5 0 75 287.41 3 ↓
Lo Low (pH 4.5-6) 0.90 1.03 -102.41 5 5 2 78 289.426 3 ↓

Analogs

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Popular Name: 4-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-sulfonamide 4-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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) 0.90 0.86 -41.89 4 5 1 77 288.418 3 ↓
Hi High (pH 8-9.5) 0.90 -1.65 -8.36 3 5 0 75 287.41 3 ↓
Lo Low (pH 4.5-6) 0.90 0.71 -102.12 5 5 2 78 289.426 3 ↓

Analogs

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Popular Name: 5-(aminomethyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-sulfonamide 5-(aminomethyl)-N-[(1R,8R)-2,3,5…

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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) 0.92 1.55 -102.52 5 5 2 78 303.453 4 ↓
Hi High (pH 8-9.5) 0.92 1.15 -42.42 4 5 1 77 302.445 4 ↓
Hi High (pH 8-9.5) 0.92 -1.27 -8.63 3 5 0 75 301.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(aminomethyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-sulfonamide 5-(aminomethyl)-N-[(1S,8R)-2,3,5…

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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) 0.92 1.23 -101.97 5 5 2 78 303.453 4 ↓
Hi High (pH 8-9.5) 0.92 0.83 -42.44 4 5 1 77 302.445 4 ↓
Hi High (pH 8-9.5) 0.92 -1.68 -8.69 3 5 0 75 301.437 4 ↓

Analogs

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Popular Name: 5-(2-aminoethyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-sulfonamide 5-(2-aminoethyl)-N-[(1R,8R)-2,3,…

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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) 0.72 2.31 -101.37 5 5 2 78 317.48 5 ↓
Hi High (pH 8-9.5) 0.72 -0.1 -56.78 4 5 1 77 316.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-aminoethyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]thiophene-2-sulfonamide 5-(2-aminoethyl)-N-[(1S,8R)-2,3,…

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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) 0.72 1.99 -100.92 5 5 2 78 317.48 5 ↓
Hi High (pH 8-9.5) 0.72 -0.52 -57.47 4 5 1 77 316.472 5 ↓

Parameters Provided:

ring.id = 588523
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 = 588523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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