UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4R,6aS)-4-[5-(4-isobutylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imida (3aS,4R,6aS)-4-[5-(4-isobutylpip…

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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) 1.87 5.85 -49.71 3 6 1 66 369.555 7 ↓
Mid Mid (pH 6-8) 1.87 3.94 -13.26 2 6 0 65 368.547 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6aS)-4-[5-(4-isobutylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imida (3aS,4S,6aS)-4-[5-(4-isobutylpip…

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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) 1.87 5.84 -49.52 3 6 1 66 369.555 7 ↓
Mid Mid (pH 6-8) 1.87 3.93 -13.38 2 6 0 65 368.547 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R,6aS)-4-[5-(4-isobutylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imida (3aR,4R,6aS)-4-[5-(4-isobutylpip…

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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) 1.87 7.06 -53.84 3 6 1 66 369.555 7 ↓
Mid Mid (pH 6-8) 1.87 5.15 -18.12 2 6 0 65 368.547 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S,6aS)-4-[5-(4-isobutylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imida (3aR,4S,6aS)-4-[5-(4-isobutylpip…

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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) 1.87 6.58 -49.97 3 6 1 66 369.555 7 ↓
Mid Mid (pH 6-8) 1.87 4.67 -14.1 2 6 0 65 368.547 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4R,6aS)-4-[5-(4-isopropylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imid (3aS,4R,6aS)-4-[5-(4-isopropylpi…

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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) 1.43 4.93 -47.4 3 6 1 66 355.528 6 ↓
Mid Mid (pH 6-8) 1.43 2.79 -13.52 2 6 0 65 354.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6aS)-4-[5-(4-isopropylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imid (3aS,4S,6aS)-4-[5-(4-isopropylpi…

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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) 1.43 4.93 -47.27 3 6 1 66 355.528 6 ↓
Mid Mid (pH 6-8) 1.43 2.79 -13.69 2 6 0 65 354.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R,6aS)-4-[5-(4-isopropylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imid (3aR,4R,6aS)-4-[5-(4-isopropylpi…

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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) 1.43 6.14 -51.51 3 6 1 66 355.528 6 ↓
Mid Mid (pH 6-8) 1.43 3.99 -18.41 2 6 0 65 354.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S,6aS)-4-[5-(4-isopropylpiperazin-1-yl)-5-oxo-pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imid (3aR,4S,6aS)-4-[5-(4-isopropylpi…

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) 1.43 5.66 -47.69 3 6 1 66 355.528 6 ↓
Mid Mid (pH 6-8) 1.43 3.53 -14.4 2 6 0 65 354.52 6 ↓

Parameters Provided:

ring.id = 340518
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 = 340518 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=340518&filter.purchasability=annotated

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