UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-1-(1-adamantyl)pyrrolidin-3-yl]methanamine [(3S)-1-(1-adamantyl)pyrrolidin-…

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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) 2.57 6.32 -106.71 4 2 2 32 236.403 2 ↓
Hi High (pH 8-9.5) 2.57 5.93 -32.19 3 2 1 30 235.395 2 ↓

Analogs

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Popular Name: [(3R)-1-(1-adamantyl)pyrrolidin-3-yl]methanamine [(3R)-1-(1-adamantyl)pyrrolidin-…

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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) 2.57 6.31 -106.9 4 2 2 32 236.403 2 ↓
Hi High (pH 8-9.5) 2.57 5.91 -33.33 3 2 1 30 235.395 2 ↓

Analogs

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Popular Name: (3R)-1-(1-adamantyl)-N-propyl-pyrrolidin-3-amine (3R)-1-(1-adamantyl)-N-propyl-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) 4.05 7.84 -30.74 2 2 1 16 263.449 4 ↓
Lo Low (pH 4.5-6) 4.05 9.07 -113.95 3 2 2 21 264.457 4 ↓

Analogs

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Popular Name: (3S)-1-(1-adamantyl)-N-propyl-pyrrolidin-3-amine (3S)-1-(1-adamantyl)-N-propyl-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) 4.05 7.87 -30.8 2 2 1 16 263.449 4 ↓
Lo Low (pH 4.5-6) 4.05 9.07 -113.94 3 2 2 21 264.457 4 ↓

Analogs

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Popular Name: (3R)-1-(1-adamantyl)-N-ethyl-pyrrolidin-3-amine (3R)-1-(1-adamantyl)-N-ethyl-pyr…

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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) 3.55 7.08 -30.56 2 2 1 16 249.422 3 ↓
Lo Low (pH 4.5-6) 3.55 8.31 -111.71 3 2 2 21 250.43 3 ↓

Analogs

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Popular Name: (3S)-1-(1-adamantyl)-N-ethyl-pyrrolidin-3-amine (3S)-1-(1-adamantyl)-N-ethyl-pyr…

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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) 3.55 7.06 -30.68 2 2 1 16 249.422 3 ↓
Lo Low (pH 4.5-6) 3.55 8.26 -110.67 3 2 2 21 250.43 3 ↓

Analogs

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Popular Name: (3R)-1-(1-adamantyl)-N-methyl-pyrrolidin-3-amine (3R)-1-(1-adamantyl)-N-methyl-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) 3.17 6.17 -30.75 2 2 1 16 235.395 2 ↓
Lo Low (pH 4.5-6) 3.17 7.39 -110.45 3 2 2 21 236.403 2 ↓

Analogs

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Popular Name: (3S)-1-(1-adamantyl)-N-methyl-pyrrolidin-3-amine (3S)-1-(1-adamantyl)-N-methyl-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) 3.17 6.19 -30.44 2 2 1 16 235.395 2 ↓
Lo Low (pH 4.5-6) 3.17 7.47 -111.09 3 2 2 21 236.403 2 ↓

Analogs

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Popular Name: (3R)-1-(1-adamantyl)pyrrolidin-3-amine (3R)-1-(1-adamantyl)pyrrolidin-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) 2.26 3.24 -43.56 3 2 1 31 221.368 1 ↓
Lo Low (pH 4.5-6) 2.26 5.63 -115.63 4 2 2 32 222.376 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-adamantyl)pyrrolidin-3-amine (3S)-1-(1-adamantyl)pyrrolidin-3…

Find On: PubMed — Wikipedia — Google

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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) 2.26 3.32 -43.3 3 2 1 31 221.368 1 ↓
Lo Low (pH 4.5-6) 2.26 5.63 -115.25 4 2 2 32 222.376 1 ↓

Parameters Provided:

ring.id = 47582
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 = 47582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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