UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(2-methylpyrazol-3-yl)methanol (R)-1-adamantyl-(2-methylpyrazol…

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) 2.75 5.06 -5.15 1 3 0 38 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(2-methylpyrazol-3-yl)methanol (S)-1-adamantyl-(2-methylpyrazol…

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) 2.75 4.97 -5.17 1 3 0 38 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(2-methylpyrazol-3-yl)methanamine (R)-1-adamantyl-(2-methylpyrazol…

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) 1.05 5.43 -53.43 3 3 1 45 246.378 2 ↓
Hi High (pH 8-9.5) 1.05 5.08 -5.17 2 3 0 44 245.37 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(2-methylpyrazol-3-yl)methanamine (S)-1-adamantyl-(2-methylpyrazol…

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) 1.05 5.35 -52.84 3 3 1 45 246.378 2 ↓
Hi High (pH 8-9.5) 1.05 5.06 -4.14 2 3 0 44 245.37 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-adamantyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (1R)-1-(1-adamantyl)-N-methyl-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) 3.31 7.07 -46.2 2 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-adamantyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (1S)-1-(1-adamantyl)-N-methyl-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) 3.31 7.17 -46.69 2 3 1 34 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-1-adamantyl-(2-methylpyrazol-3-yl)methyl]ethanamine N-[(R)-1-adamantyl-(2-methylpyra…

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) 3.68 7.9 -43.9 2 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-1-adamantyl-(2-methylpyrazol-3-yl)methyl]ethanamine N-[(S)-1-adamantyl-(2-methylpyra…

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) 3.68 7.97 -44.4 2 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-1-adamantyl-(2-methylpyrazol-3-yl)methyl]propan-1-amine N-[(R)-1-adamantyl-(2-methylpyra…

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) 4.18 8.65 -44.74 2 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-1-adamantyl-(2-methylpyrazol-3-yl)methyl]propan-1-amine N-[(S)-1-adamantyl-(2-methylpyra…

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) 4.18 8.73 -45.19 2 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(2-propylpyrazol-3-yl)methanol (R)-1-adamantyl-(2-propylpyrazol…

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) 3.63 7.2 -4.69 1 3 0 38 274.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(2-propylpyrazol-3-yl)methanol (S)-1-adamantyl-(2-propylpyrazol…

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) 3.63 6.57 -4.78 1 3 0 38 274.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(2-ethylpyrazol-3-yl)methanol (R)-1-adamantyl-(2-ethylpyrazol-…

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) 3.13 6.44 -4.87 1 3 0 38 260.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(2-ethylpyrazol-3-yl)methanol (S)-1-adamantyl-(2-ethylpyrazol-…

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) 3.13 5.81 -5.03 1 3 0 38 260.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(2-propylpyrazol-3-yl)methanamine (R)-1-adamantyl-(2-propylpyrazol…

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) 1.93 6.69 -53.13 3 3 1 45 274.432 4 ↓
Hi High (pH 8-9.5) 1.93 7 -3.64 2 3 0 44 273.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(2-propylpyrazol-3-yl)methanamine (S)-1-adamantyl-(2-propylpyrazol…

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) 1.93 6.95 -52.92 3 3 1 45 274.432 4 ↓
Hi High (pH 8-9.5) 1.93 6.62 -4.76 2 3 0 44 273.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(2-ethylpyrazol-3-yl)methanamine (R)-1-adamantyl-(2-ethylpyrazol-…

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 5.94 -53 3 3 1 45 260.405 3 ↓
Hi High (pH 8-9.5) 1.43 6.53 -5.34 2 3 0 44 259.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(2-ethylpyrazol-3-yl)methanamine (S)-1-adamantyl-(2-ethylpyrazol-…

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 6.2 -52.71 3 3 1 45 260.405 3 ↓
Hi High (pH 8-9.5) 1.43 5.91 -3.96 2 3 0 44 259.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-adamantyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine (1R)-1-(1-adamantyl)-N-methyl-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) 4.18 8.44 -46.56 2 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-adamantyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine (1S)-1-(1-adamantyl)-N-methyl-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) 4.18 8.73 -46.2 2 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-adamantyl)-1-(2-ethylpyrazol-3-yl)-N-methyl-methanamine (1R)-1-(1-adamantyl)-1-(2-ethylp…

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) 3.68 7.68 -46.48 2 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-adamantyl)-1-(2-ethylpyrazol-3-yl)-N-methyl-methanamine (1S)-1-(1-adamantyl)-1-(2-ethylp…

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) 3.68 7.96 -46.12 2 3 1 34 274.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-1-adamantyl-(2-ethylpyrazol-3-yl)methyl]ethanamine N-[(R)-1-adamantyl-(2-ethylpyraz…

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) 4.06 8.79 -43.84 2 3 1 34 288.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-1-adamantyl-(2-ethylpyrazol-3-yl)methyl]ethanamine N-[(S)-1-adamantyl-(2-ethylpyraz…

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) 4.06 8.49 -43.66 2 3 1 34 288.459 5 ↓

Parameters Provided:

ring.id = 342824
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 = 342824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=342824&filter.purchasability=annotated

Embed Link to Results