UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687037
44687037
44687040
44687040
44687043
44687043
44687045
44687045

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(1R)-1-(2,4,6-trimet…

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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) 3.07 9.44 -76.07 3 3 2 31 289.467 3 ↓
Hi High (pH 8-9.5) 3.07 6.81 -5.12 1 3 0 28 287.451 3 ↓
Mid Mid (pH 6-8) 3.07 9.06 -34.1 2 3 1 29 288.459 3 ↓

Analogs

44687037
44687037
44687040
44687040
44687043
44687043
44687045
44687045

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(1S)-1-(2,4,6-trimet…

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) 3.07 9.22 -73.22 3 3 2 31 289.467 3 ↓
Hi High (pH 8-9.5) 3.07 6.58 -3.36 1 3 0 28 287.451 3 ↓
Mid Mid (pH 6-8) 3.07 8.83 -35.92 2 3 1 29 288.459 3 ↓

Analogs

44687037
44687037
44687040
44687040
44687043
44687043
44687045
44687045

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(1R)-1-(2,4,6-trimet…

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) 3.07 9.36 -74.45 3 3 2 31 289.467 3 ↓
Hi High (pH 8-9.5) 3.07 6.74 -4.93 1 3 0 28 287.451 3 ↓
Mid Mid (pH 6-8) 3.07 8.98 -35.8 2 3 1 29 288.459 3 ↓

Analogs

44687037
44687037
44687040
44687040
44687043
44687043
44687045
44687045

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(1S)-1-(2,4,6-trimet…

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) 3.07 9.18 -73.77 3 3 2 31 289.467 3 ↓
Hi High (pH 8-9.5) 3.07 6.53 -3.34 1 3 0 28 287.451 3 ↓
Mid Mid (pH 6-8) 3.07 8.78 -35.73 2 3 1 29 288.459 3 ↓

Parameters Provided:

ring.id = 557770
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 = 557770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557770&filter.purchasability=annotated

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