UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-[(1R,2R,5R)-2-(aminomethyl)-5-phenyl-cyclohexyl]piperidin-3-ol (3S)-1-[(1R,2R,5R)-2-(aminomethy…

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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) 2.00 5.63 -118.7 5 3 2 52 290.451 3 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2R,5S)-2-(aminomethyl)-5-phenyl-cyclohexyl]piperidin-3-ol (3S)-1-[(1R,2R,5S)-2-(aminomethy…

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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) 2.00 5.57 -115.44 5 3 2 52 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R,2S,5R)-2-(aminomethyl)-5-phenyl-cyclohexyl]piperidin-3-ol (3S)-1-[(1R,2S,5R)-2-(aminomethy…

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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) 2.00 5.59 -121.6 5 3 2 52 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R,2S,5S)-2-(aminomethyl)-5-phenyl-cyclohexyl]piperidin-3-ol (3S)-1-[(1R,2S,5S)-2-(aminomethy…

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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) 2.00 5.77 -112.29 5 3 2 52 290.451 3 ↓

Analogs

42581040
42581040
42581043
42581043
19789963
19789963

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Popular Name: (1S,2R,4R)-2-[(2R)-2-methyl-1-piperidyl]-4-phenyl-cyclohexanamine (1S,2R,4R)-2-[(2R)-2-methyl-1-pi…

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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) 3.17 8.94 -124.6 4 2 2 32 274.452 2 ↓
Hi High (pH 8-9.5) 3.17 8.85 -30.68 3 2 1 30 273.444 2 ↓
Hi High (pH 8-9.5) 3.17 7.2 -42.44 3 2 1 31 273.444 2 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[(2S)-2-methyl-1-piperidyl]-4-phenyl-cyclohexanamine (1S,2R,4R)-2-[(2S)-2-methyl-1-pi…

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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) 3.17 9.42 -123.94 4 2 2 32 274.452 2 ↓
Hi High (pH 8-9.5) 3.17 9.16 -29.71 3 2 1 30 273.444 2 ↓
Hi High (pH 8-9.5) 3.17 7.16 -43.07 3 2 1 31 273.444 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-phenyl-2-(1-piperidyl)cyclohexanamine (1S,2R,4R)-4-phenyl-2-(1-piperid…

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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) 2.84 8.83 -125.08 4 2 2 32 260.425 2 ↓
Hi High (pH 8-9.5) 2.84 8.56 -32.39 3 2 1 30 259.417 2 ↓
Hi High (pH 8-9.5) 2.84 6.86 -43.08 3 2 1 31 259.417 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-phenyl-2-(1-piperidyl)cyclohexanamine (1S,2R,4S)-4-phenyl-2-(1-piperid…

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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) 2.84 8.75 -124.39 4 2 2 32 260.425 2 ↓
Hi High (pH 8-9.5) 2.84 8.82 -29.8 3 2 1 30 259.417 2 ↓
Hi High (pH 8-9.5) 2.84 7.1 -44.62 3 2 1 31 259.417 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-phenyl-2-(1-piperidyl)cyclohexanamine (1R,2R,4R)-4-phenyl-2-(1-piperid…

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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) 2.84 8.33 -126.46 4 2 2 32 260.425 2 ↓
Hi High (pH 8-9.5) 2.84 7.98 -30.51 3 2 1 30 259.417 2 ↓
Hi High (pH 8-9.5) 2.84 6.46 -43.47 3 2 1 31 259.417 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-phenyl-2-(1-piperidyl)cyclohexanamine (1R,2R,4S)-4-phenyl-2-(1-piperid…

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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) 2.84 8.79 -120.77 4 2 2 32 260.425 2 ↓
Hi High (pH 8-9.5) 2.84 8.46 -31.95 3 2 1 30 259.417 2 ↓
Hi High (pH 8-9.5) 2.84 7.37 -47.23 3 2 1 31 259.417 2 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[(2R)-2-ethyl-1-piperidyl]-4-phenyl-cyclohexanamine (1S,2R,4R)-2-[(2R)-2-ethyl-1-pip…

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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) 3.71 9.77 -125.25 4 2 2 32 288.479 3 ↓
Hi High (pH 8-9.5) 3.71 9.66 -30.3 3 2 1 30 287.471 3 ↓
Hi High (pH 8-9.5) 3.71 7.76 -43.15 3 2 1 31 287.471 3 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[(2S)-2-ethyl-1-piperidyl]-4-phenyl-cyclohexanamine (1S,2R,4R)-2-[(2S)-2-ethyl-1-pip…

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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) 3.71 9.99 -125.2 4 2 2 32 288.479 3 ↓
Hi High (pH 8-9.5) 3.71 9.9 -29.92 3 2 1 30 287.471 3 ↓
Hi High (pH 8-9.5) 3.71 7.75 -43.36 3 2 1 31 287.471 3 ↓

Analogs

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Popular Name: (1S,2R,4R)-2-[(3S)-3-hydroxy-1-piperidyl]-4-phenyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[(3S)-3-hydroxy-1-p…

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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 7.79 -44.48 2 3 1 48 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[(3S)-3-hydroxy-1-piperidyl]-4-phenyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[(3S)-3-hydroxy-1-p…

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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 7.89 -41.86 2 3 1 48 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[(3S)-3-hydroxy-1-piperidyl]-4-phenyl-cyclohexanecarbonitrile (1R,2R,4R)-2-[(3S)-3-hydroxy-1-p…

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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 7.78 -41.63 2 3 1 48 285.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[(3S)-3-hydroxy-1-piperidyl]-4-phenyl-cyclohexanecarbonitrile (1R,2R,4S)-2-[(3S)-3-hydroxy-1-p…

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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 8.01 -48.73 2 3 1 48 285.411 2 ↓

Parameters Provided:

ring.id = 62697
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 = 62697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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