UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-[(1S)-1-(1H-pyrazol-3-yl)ethyl]propan-1-amine (1S)-1-cyclohexyl-N-[(1S)-1-(1H-…

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) 3.83 6.42 -32.37 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-[(1S)-1-(1H-pyrazol-3-yl)ethyl]propan-1-amine (1R)-1-cyclohexyl-N-[(1S)-1-(1H-…

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) 3.83 6.47 -30.89 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-[(1R)-1-(1H-pyrazol-3-yl)ethyl]propan-1-amine (1S)-1-cyclohexyl-N-[(1R)-1-(1H-…

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) 3.83 6.59 -31.45 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-[(1R)-1-(1H-pyrazol-3-yl)ethyl]propan-1-amine (1R)-1-cyclohexyl-N-[(1R)-1-(1H-…

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) 3.83 6.62 -31.59 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-(1H-pyrazol-3-ylmethyl)propan-1-amine (1S)-1-cyclohexyl-N-(1H-pyrazol-…

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) 3.27 6.05 -35.67 3 3 1 45 222.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-(1H-pyrazol-3-ylmethyl)propan-1-amine (1R)-1-cyclohexyl-N-(1H-pyrazol-…

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) 3.27 5.93 -35.06 3 3 1 45 222.356 5 ↓

Analogs

42815515
42815515
42815520
42815520
53113755
53113755
53116447
53116447
53116450
53116450

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1H-pyrazol-3-ylmethylamino)methyl]cyclohexanol 1-[(1H-pyrazol-3-ylmethylamino)m…

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 2.15 -42.29 4 4 1 66 210.301 4 ↓
Hi High (pH 8-9.5) 1.46 0.71 -4.98 3 4 0 61 209.293 4 ↓
Hi High (pH 8-9.5) 1.46 0.72 -6.37 3 4 0 61 209.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-[[(1-isopropylpyrazol-3-yl)methylamino]methyl]-N,N,3-trimethyl-cyclohexanamine (1R,3R)-1-[[(1-isopropylpyrazol-…

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) 2.94 9.19 -31.19 2 4 1 34 293.479 6 ↓
Mid Mid (pH 6-8) 2.94 9.54 -110.43 3 4 2 39 294.487 6 ↓
Mid Mid (pH 6-8) 2.94 7.84 -35.43 2 4 1 38 293.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-[[(1-isopropylpyrazol-3-yl)methylamino]methyl]-N,N,3-trimethyl-cyclohexanamine (1R,3S)-1-[[(1-isopropylpyrazol-…

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) 2.94 7.62 -31.98 2 4 1 34 293.479 6 ↓
Mid Mid (pH 6-8) 2.94 8.97 -112.53 3 4 2 39 294.487 6 ↓
Mid Mid (pH 6-8) 2.94 6.85 -35.19 2 4 1 38 293.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-[[(1-isopropylpyrazol-3-yl)methylamino]methyl]-N,N,3-trimethyl-cyclohexanamine (1S,3R)-1-[[(1-isopropylpyrazol-…

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) 2.94 7.63 -32.04 2 4 1 34 293.479 6 ↓
Mid Mid (pH 6-8) 2.94 8.98 -112.43 3 4 2 39 294.487 6 ↓
Mid Mid (pH 6-8) 2.94 6.85 -35.1 2 4 1 38 293.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-[[(1-isopropylpyrazol-3-yl)methylamino]methyl]-N,N,3-trimethyl-cyclohexanamine (1S,3S)-1-[[(1-isopropylpyrazol-…

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) 2.94 8.07 -34.63 2 4 1 34 293.479 6 ↓
Mid Mid (pH 6-8) 2.94 9.17 -109.07 3 4 2 39 294.487 6 ↓
Mid Mid (pH 6-8) 2.94 7.63 -37.86 2 4 1 38 293.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylcyclohexyl)-N-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]methanamine 1-(4-ethylcyclohexyl)-N-[[1-[(1S…

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) 4.17 9.57 -37.95 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylcyclohexyl)-N-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]methanamine 1-(4-ethylcyclohexyl)-N-[[1-[(1R…

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) 4.17 9.32 -38.4 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylcyclohexyl)-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]methanamine 1-(4-ethylcyclohexyl)-N-[[1-(1-e…

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) 4.67 10.28 -37.85 2 3 1 34 292.491 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(1-ethylpropyl)pyrazol-3-yl]-N-[[(1R,2S)-2-methylcyclohexyl]methyl]methanamine 1-[1-(1-ethylpropyl)pyrazol-3-yl…

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) 4.46 9.52 -37.42 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(1-ethylpropyl)pyrazol-3-yl]-N-[[(1S,2S)-2-methylcyclohexyl]methyl]methanamine 1-[1-(1-ethylpropyl)pyrazol-3-yl…

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) 4.46 9.75 -37.23 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(1-ethylpropyl)pyrazol-3-yl]-N-[[(1R,2R)-2-methylcyclohexyl]methyl]methanamine 1-[1-(1-ethylpropyl)pyrazol-3-yl…

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) 4.46 9.75 -37.28 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(1-ethylpropyl)pyrazol-3-yl]-N-[[(1S,2R)-2-methylcyclohexyl]methyl]methanamine 1-[1-(1-ethylpropyl)pyrazol-3-yl…

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) 4.46 9.52 -37.55 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]ethanamine (1S)-1-cyclohexyl-N-[[1-(1-ethyl…

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) 4.55 9.57 -34.69 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]ethanamine (1R)-1-cyclohexyl-N-[[1-(1-ethyl…

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) 4.55 9.64 -34.65 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]propan-1-amine (1S)-1-cyclohexyl-N-[[1-[(1R)-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) 4.58 9.38 -34.58 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]propan-1-amine (1S)-1-cyclohexyl-N-[[1-[(1S)-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) 4.58 9.36 -34.72 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]propan-1-amine (1R)-1-cyclohexyl-N-[[1-[(1R)-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) 4.58 9.25 -33.89 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]propan-1-amine (1R)-1-cyclohexyl-N-[[1-[(1S)-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) 4.58 9.24 -34.06 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]propan-1-amine (1S)-1-cyclohexyl-N-[[1-(1-ethyl…

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) 5.08 10.28 -33.61 2 3 1 34 292.491 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]propan-1-amine (1R)-1-cyclohexyl-N-[[1-(1-ethyl…

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) 5.08 10.28 -33.47 2 3 1 34 292.491 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(1-ethylpropyl)pyrazol-3-yl]-N-[(4-methylcyclohexyl)methyl]methanamine 1-[1-(1-ethylpropyl)pyrazol-3-yl…

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) 3.99 9.65 -37.6 2 3 1 34 278.464 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[(5-propyl-1H-pyrazol-3-yl)methyl]amino]methyl]cyclohexanamine 4-[[methyl-[(5-propyl-1H-pyrazol…

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) 1.84 6.29 -92.05 5 4 2 61 266.433 6 ↓
Hi High (pH 8-9.5) 1.84 4.25 -44.32 4 4 1 60 265.425 6 ↓

Parameters Provided:

ring.id = 220930
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 = 220930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=220930&filter.purchasability=annotated

Embed Link to Results