UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-isoquinolyl)cyclohexanol 1-(4-isoquinolyl)cyclohexanol

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) 3.34 5.43 -6.04 1 2 0 33 227.307 1 ↓
Mid Mid (pH 6-8) 3.34 5.89 -33.22 2 2 1 34 228.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,5R)-2-isopropyl-1-(4-isoquinolyl)-5-methyl-cyclohexanol (1S,2R,5R)-2-isopropyl-1-(4-isoq…

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) 5.09 6.88 -4.15 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 5.09 7.35 -34.86 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,5S)-2-isopropyl-1-(4-isoquinolyl)-5-methyl-cyclohexanol (1S,2R,5S)-2-isopropyl-1-(4-isoq…

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) 5.09 7.09 -3.76 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 5.09 7.56 -34.54 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,5R)-2-isopropyl-1-(4-isoquinolyl)-5-methyl-cyclohexanol (1S,2S,5R)-2-isopropyl-1-(4-isoq…

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) 5.09 8 -5.06 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 5.09 8.46 -33.78 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,5S)-2-isopropyl-1-(4-isoquinolyl)-5-methyl-cyclohexanol (1S,2S,5S)-2-isopropyl-1-(4-isoq…

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) 5.09 8.21 -4.76 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 5.09 8.66 -33.95 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-(4-isoquinolyl)-3-methyl-cyclohexanol (1R,3R)-1-(4-isoquinolyl)-3-meth…

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) 3.35 6.03 -6.03 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.35 6.49 -33.27 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-(4-isoquinolyl)-3-methyl-cyclohexanol (1R,3S)-1-(4-isoquinolyl)-3-meth…

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) 3.35 6.25 -5.69 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.35 6.71 -33.41 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(4-isoquinolyl)-3-methyl-cyclohexanol (1S,3R)-1-(4-isoquinolyl)-3-meth…

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) 3.35 6.25 -5.7 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.35 6.71 -33.41 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(4-isoquinolyl)-3-methyl-cyclohexanol (1S,3S)-1-(4-isoquinolyl)-3-meth…

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) 3.35 6.03 -6.06 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.35 6.49 -33.28 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-isoquinolyl)-4-propyl-cyclohexanol 1-(4-isoquinolyl)-4-propyl-cyclo…

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) 4.36 7.44 -5.88 1 2 0 33 269.388 3 ↓
Mid Mid (pH 6-8) 4.36 7.89 -33.15 2 2 1 34 270.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-isoquinolyl)-4-methyl-cyclohexanol 1-(4-isoquinolyl)-4-methyl-cyclo…

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) 3.12 6.02 -5.95 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.12 6.48 -33.3 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-(4-isoquinolyl)-3,3,5-trimethyl-cyclohexanol (1S,5R)-1-(4-isoquinolyl)-3,3,5-…

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) 4.00 7.35 -5.53 1 2 0 33 269.388 1 ↓
Mid Mid (pH 6-8) 4.00 7.81 -33.65 2 2 1 34 270.396 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-(4-isoquinolyl)-3,3,5-trimethyl-cyclohexanol (1S,5S)-1-(4-isoquinolyl)-3,3,5-…

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) 4.00 7.22 -5.42 1 2 0 33 269.388 1 ↓
Mid Mid (pH 6-8) 4.00 7.69 -33.74 2 2 1 34 270.396 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-(4-isoquinolyl)-3,3,5-trimethyl-cyclohexanol (1R,5R)-1-(4-isoquinolyl)-3,3,5-…

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) 4.00 7.22 -5.38 1 2 0 33 269.388 1 ↓
Mid Mid (pH 6-8) 4.00 7.69 -33.7 2 2 1 34 270.396 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-(4-isoquinolyl)-3,3,5-trimethyl-cyclohexanol (1R,5S)-1-(4-isoquinolyl)-3,3,5-…

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) 4.00 7.35 -5.51 1 2 0 33 269.388 1 ↓
Mid Mid (pH 6-8) 4.00 7.81 -33.64 2 2 1 34 270.396 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(4-isoquinolyl)cyclohexanol 4-ethyl-1-(4-isoquinolyl)cyclohe…

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) 3.80 6.35 -5.85 1 2 0 33 255.361 2 ↓
Mid Mid (pH 6-8) 3.80 6.81 -33.56 2 2 1 34 256.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-1-(4-isoquinolyl)cyclohexanol 4-tert-butyl-1-(4-isoquinolyl)cy…

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) 4.44 7.42 -5.68 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 4.44 7.88 -33.15 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-isoquinolyl)-2-methyl-cyclohexanol (1R,2R)-1-(4-isoquinolyl)-2-meth…

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) 3.58 5.81 -4.74 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.58 6.27 -34.55 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-isoquinolyl)-2-methyl-cyclohexanol (1R,2S)-1-(4-isoquinolyl)-2-meth…

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) 3.58 5.98 -5.67 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.58 6.44 -33.19 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-isoquinolyl)-2-methyl-cyclohexanol (1S,2R)-1-(4-isoquinolyl)-2-meth…

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) 3.58 5.98 -5.69 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.58 6.43 -33.15 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-isoquinolyl)-2-methyl-cyclohexanol (1S,2S)-1-(4-isoquinolyl)-2-meth…

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) 3.58 5.82 -4.74 1 2 0 33 241.334 1 ↓
Mid Mid (pH 6-8) 3.58 6.28 -34.51 2 2 1 34 242.342 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-tert-butyl-1-(4-isoquinolyl)cyclohexanol (1R,2S)-2-tert-butyl-1-(4-isoqui…

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) 4.91 7.39 -4.85 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 4.91 7.86 -32.33 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-tert-butyl-1-(4-isoquinolyl)cyclohexanol (1R,2R)-2-tert-butyl-1-(4-isoqui…

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) 4.91 7.23 -4.56 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 4.91 7.7 -34.01 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-tert-butyl-1-(4-isoquinolyl)cyclohexanol (1S,2S)-2-tert-butyl-1-(4-isoqui…

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) 4.91 7.26 -4.55 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 4.91 7.72 -33.86 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-tert-butyl-1-(4-isoquinolyl)cyclohexanol (1S,2R)-2-tert-butyl-1-(4-isoqui…

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) 4.91 7.4 -4.88 1 2 0 33 283.415 2 ↓
Mid Mid (pH 6-8) 4.91 7.87 -32.07 2 2 1 34 284.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-1-(4-isoquinolyl)cyclohexanol 4-isopropyl-1-(4-isoquinolyl)cyc…

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) 4.62 6.82 -5.76 1 2 0 33 269.388 2 ↓
Mid Mid (pH 6-8) 4.62 7.28 -33.62 2 2 1 34 270.396 2 ↓

Parameters Provided:

ring.id = 332768
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 = 332768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=332768&filter.purchasability=annotated

Embed Link to Results