UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-tetrahydropyran-4-amine (3R,4R)-3-(8-azaspiro[4.5]decan-…

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) 2.48 6.85 -33.61 2 3 1 26 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 5.11 -0.64 1 3 0 24 266.429 3 ↓
Hi High (pH 8-9.5) 2.48 5.89 -34.33 2 3 1 29 267.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-tetrahydropyran-4-amine (3R,4S)-3-(8-azaspiro[4.5]decan-…

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) 2.48 6.2 -30.44 2 3 1 26 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 5.39 -35.15 2 3 1 29 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 3.84 -1.25 1 3 0 24 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-tetrahydropyran-4-amine (3S,4R)-3-(8-azaspiro[4.5]decan-…

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) 2.48 6.13 -33.61 2 3 1 26 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 5.43 -35.06 2 3 1 29 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 4.3 -0.89 1 3 0 24 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(8-azaspiro[4.5]decan-8-yl)-N-ethyl-tetrahydropyran-4-amine (3S,4S)-3-(8-azaspiro[4.5]decan-…

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) 2.48 6.72 -30.55 2 3 1 26 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 5.84 -34.44 2 3 1 29 267.437 3 ↓
Hi High (pH 8-9.5) 2.48 4.37 -1.16 1 3 0 24 266.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(8-azaspiro[4.5]decan-8-yl)-N-methyl-tetrahydropyran-4-amine (3R,4R)-3-(8-azaspiro[4.5]decan-…

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) 2.10 5.94 -33.48 2 3 1 26 253.41 2 ↓
Hi High (pH 8-9.5) 2.10 4.21 -0.83 1 3 0 24 252.402 2 ↓
Lo Low (pH 4.5-6) 2.10 6.91 -114.94 3 3 2 30 254.418 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(8-azaspiro[4.5]decan-8-yl)-N-methyl-tetrahydropyran-4-amine (3R,4S)-3-(8-azaspiro[4.5]decan-…

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) 2.10 5.29 -30.14 2 3 1 26 253.41 2 ↓
Hi High (pH 8-9.5) 2.10 2.91 -1.44 1 3 0 24 252.402 2 ↓
Lo Low (pH 4.5-6) 2.10 6.47 -116.39 3 3 2 30 254.418 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(8-azaspiro[4.5]decan-8-yl)-N-methyl-tetrahydropyran-4-amine (3S,4R)-3-(8-azaspiro[4.5]decan-…

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) 2.10 5.2 -33.4 2 3 1 26 253.41 2 ↓
Hi High (pH 8-9.5) 2.10 3.29 -1.08 1 3 0 24 252.402 2 ↓
Lo Low (pH 4.5-6) 2.10 6.47 -116.29 3 3 2 30 254.418 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(8-azaspiro[4.5]decan-8-yl)-N-methyl-tetrahydropyran-4-amine (3S,4S)-3-(8-azaspiro[4.5]decan-…

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) 2.10 5.81 -30.24 2 3 1 26 253.41 2 ↓
Hi High (pH 8-9.5) 2.10 3.45 -1.32 1 3 0 24 252.402 2 ↓
Lo Low (pH 4.5-6) 2.10 6.9 -114.92 3 3 2 30 254.418 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-amine (3S,4S)-3-(8-azaspiro[4.5]decan-…

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) 1.20 4.79 -118.49 4 3 2 41 240.391 1 ↓
Hi High (pH 8-9.5) 1.20 3.45 -43.6 3 3 1 40 239.383 1 ↓
Hi High (pH 8-9.5) 1.20 3.04 -1.37 2 3 0 38 238.375 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-amine (3R,4S)-3-(8-azaspiro[4.5]decan-…

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) 1.20 4.66 -123.89 4 3 2 41 240.391 1 ↓
Hi High (pH 8-9.5) 1.20 2.43 -1.53 2 3 0 38 238.375 1 ↓
Hi High (pH 8-9.5) 1.20 2.73 -41.75 3 3 1 40 239.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-amine (3S,4R)-3-(8-azaspiro[4.5]decan-…

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) 1.20 4.66 -123.95 4 3 2 41 240.391 1 ↓
Hi High (pH 8-9.5) 1.20 2.08 -1.7 2 3 0 38 238.375 1 ↓
Hi High (pH 8-9.5) 1.20 2.65 -41.78 3 3 1 40 239.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-amine (3R,4R)-3-(8-azaspiro[4.5]decan-…

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) 1.20 5.21 -120.96 4 3 2 41 240.391 1 ↓
Hi High (pH 8-9.5) 1.20 2.47 -1.55 2 3 0 38 238.375 1 ↓
Hi High (pH 8-9.5) 1.20 3.42 -43.69 3 3 1 40 239.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(8-azaspiro[4.5]decan-8-yl)-N-propyl-tetrahydropyran-4-amine (3R,4R)-3-(8-azaspiro[4.5]decan-…

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) 2.98 7.6 -33.91 2 3 1 26 281.464 4 ↓
Hi High (pH 8-9.5) 2.98 5.87 -0.54 1 3 0 24 280.456 4 ↓
Hi High (pH 8-9.5) 2.98 6.66 -34.88 2 3 1 29 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(8-azaspiro[4.5]decan-8-yl)-N-propyl-tetrahydropyran-4-amine (3R,4S)-3-(8-azaspiro[4.5]decan-…

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) 2.98 6.96 -30.74 2 3 1 26 281.464 4 ↓
Hi High (pH 8-9.5) 2.98 4.64 -1.13 1 3 0 24 280.456 4 ↓
Hi High (pH 8-9.5) 2.98 6.17 -35.8 2 3 1 29 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(8-azaspiro[4.5]decan-8-yl)-N-propyl-tetrahydropyran-4-amine (3S,4R)-3-(8-azaspiro[4.5]decan-…

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) 2.98 6.89 -33.88 2 3 1 26 281.464 4 ↓
Hi High (pH 8-9.5) 2.98 5.05 -0.79 1 3 0 24 280.456 4 ↓
Hi High (pH 8-9.5) 2.98 6.19 -35.79 2 3 1 29 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(8-azaspiro[4.5]decan-8-yl)-N-propyl-tetrahydropyran-4-amine (3S,4S)-3-(8-azaspiro[4.5]decan-…

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) 2.98 7.47 -30.81 2 3 1 26 281.464 4 ↓
Hi High (pH 8-9.5) 2.98 5.12 -1 1 3 0 24 280.456 4 ↓
Hi High (pH 8-9.5) 2.98 6.6 -35.04 2 3 1 29 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-ol (3R,4S)-3-(8-azaspiro[4.5]decan-…

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) 1.69 4.4 -32.26 2 3 1 34 240.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-ol (3S,4S)-3-(8-azaspiro[4.5]decan-…

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) 1.69 4.03 -32.09 2 3 1 34 240.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-ol (3R,4R)-3-(8-azaspiro[4.5]decan-…

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) 1.69 4.03 -32.06 2 3 1 34 240.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(8-azaspiro[4.5]decan-8-yl)tetrahydropyran-4-ol (3S,4R)-3-(8-azaspiro[4.5]decan-…

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) 1.69 4.35 -32.47 2 3 1 34 240.367 1 ↓

Parameters Provided:

ring.id = 318041
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 = 318041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318041&filter.purchasability=annotated

Embed Link to Results