UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-2-cyclopropyl-1-methyl-ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-2-cyclopropyl-1-…

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) 2.37 8.12 -95.33 3 2 2 21 224.392 4 ↓
Mid Mid (pH 6-8) 2.37 8.16 -25.85 2 2 1 16 223.384 4 ↓
Mid Mid (pH 6-8) 2.37 6.01 -33.73 2 2 1 20 223.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1R)-2-cyclopropyl-1-methyl-ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1R)-2-cyclopropyl-1-…

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) 2.37 8.34 -97.29 3 2 2 21 224.392 4 ↓
Mid Mid (pH 6-8) 2.37 8.41 -27.04 2 2 1 16 223.384 4 ↓
Mid Mid (pH 6-8) 2.37 6.3 -34.05 2 2 1 20 223.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-2-cyclopropyl-1-methyl-ethyl]-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-2-cyclopropyl-1-…

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) 1.46 5.63 -101.6 4 2 2 32 210.365 3 ↓
Mid Mid (pH 6-8) 1.46 3.53 -41.89 3 2 1 31 209.357 3 ↓
Mid Mid (pH 6-8) 1.46 5.31 -27.58 3 2 1 30 209.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1R)-2-cyclopropyl-1-methyl-ethyl]-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1R)-2-cyclopropyl-1-…

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) 1.46 5.89 -103.37 4 2 2 32 210.365 3 ↓
Mid Mid (pH 6-8) 1.46 5.57 -28.96 3 2 1 30 209.357 3 ↓
Mid Mid (pH 6-8) 1.46 3.84 -41.78 3 2 1 31 209.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-1-(cyclopropylmethyl)propyl]-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-1-(cyclopropylme…

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) 1.99 6.15 -102.66 4 2 2 32 224.392 4 ↓
Mid Mid (pH 6-8) 1.99 3.78 -41.43 3 2 1 31 223.384 4 ↓
Mid Mid (pH 6-8) 1.99 5.84 -27.44 3 2 1 30 223.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1R)-1-(cyclopropylmethyl)propyl]-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1R)-1-(cyclopropylme…

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) 1.99 5.91 -104.55 4 2 2 32 224.392 4 ↓
Mid Mid (pH 6-8) 1.99 5.59 -28.3 3 2 1 30 223.384 4 ↓
Mid Mid (pH 6-8) 1.99 4.09 -42.51 3 2 1 31 223.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-2-cyclopropyl-1-methyl-ethyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-2-cyclopropyl-1-…

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) 2.74 8.86 -95.2 3 2 2 21 238.419 5 ↓
Hi High (pH 8-9.5) 2.74 8.95 -25.74 2 2 1 16 237.411 5 ↓
Mid Mid (pH 6-8) 2.74 6.77 -32.14 2 2 1 20 237.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-2-cyclopropyl-1-methyl-ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-2-cyclopropyl-1-…

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) 3.24 9.62 -96.98 3 2 2 21 252.446 6 ↓
Mid Mid (pH 6-8) 3.24 7.54 -32.73 2 2 1 20 251.438 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-1-(cyclopropylmethyl)propyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-1-(cyclopropylme…

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) 3.28 9.3 -95.48 3 2 2 21 252.446 6 ↓
Mid Mid (pH 6-8) 3.28 9.32 -25.76 2 2 1 16 251.438 6 ↓
Mid Mid (pH 6-8) 3.28 7.05 -32.25 2 2 1 20 251.438 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1R)-1-(cyclopropylmethyl)propyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1R)-1-(cyclopropylme…

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) 3.28 9.14 -97.99 3 2 2 21 252.446 6 ↓
Mid Mid (pH 6-8) 3.28 9.29 -26.86 2 2 1 16 251.438 6 ↓
Mid Mid (pH 6-8) 3.28 7.32 -33.5 2 2 1 20 251.438 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-1-(cyclopropylmethyl)propyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-1-(cyclopropylme…

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) 2.90 8.53 -95.8 3 2 2 21 238.419 5 ↓
Mid Mid (pH 6-8) 2.90 8.54 -25.6 2 2 1 16 237.411 5 ↓
Mid Mid (pH 6-8) 2.90 6.29 -33.77 2 2 1 20 237.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1R)-1-(cyclopropylmethyl)propyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1R)-1-(cyclopropylme…

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) 2.90 8.36 -98.24 3 2 2 21 238.419 5 ↓
Mid Mid (pH 6-8) 2.90 8.46 -26.73 2 2 1 16 237.411 5 ↓
Mid Mid (pH 6-8) 2.90 6.54 -35.15 2 2 1 20 237.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-8-[(1S)-1-(cyclopropylmethyl)propyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-8-[(1S)-1-(cyclopropylme…

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) 3.78 9.84 -97.77 3 2 2 21 266.473 7 ↓
Hi High (pH 8-9.5) 3.78 9.93 -26.01 2 2 1 16 265.465 7 ↓
Mid Mid (pH 6-8) 3.78 7.37 -33.78 2 2 1 20 265.465 7 ↓

Parameters Provided:

ring.id = 389394
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 = 389394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=389394&filter.purchasability=annotated

Embed Link to Results