UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40953467
40953467
40953469
40953469
40953471
40953471
40953473
40953473

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Popular Name: cyclohexyl cyclohexyl

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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) 4.65 8.49 -35.46 2 3 1 43 252.378 3 ↓
Hi High (pH 8-9.5) 4.65 7.33 -6.04 1 3 0 38 251.37 3 ↓

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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) 4.65 8.36 -32.39 2 3 1 43 252.378 3 ↓
Hi High (pH 8-9.5) 4.65 7.1 -3.44 1 3 0 38 251.37 3 ↓

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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) 4.65 8.32 -34.88 2 3 1 43 252.378 3 ↓
Hi High (pH 8-9.5) 4.65 7.15 -5.95 1 3 0 38 251.37 3 ↓

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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) 4.65 8.27 -33.99 2 3 1 43 252.378 3 ↓
Hi High (pH 8-9.5) 4.65 7.01 -3.82 1 3 0 38 251.37 3 ↓

Analogs

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Popular Name: (4-methylcyclohexyl) (4-methylcyclohexyl)

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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) 4.43 9.1 -35.48 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.43 7.94 -5.7 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: (4-methylcyclohexyl) (4-methylcyclohexyl)

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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) 4.43 8.97 -32.48 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.43 7.71 -3.26 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: (4-methylcyclohexyl) (4-methylcyclohexyl)

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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) 4.43 8.92 -34.89 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.43 7.76 -5.62 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: (4-methylcyclohexyl) (4-methylcyclohexyl)

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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) 4.43 8.88 -34.1 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.43 7.62 -3.53 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: [(1S,2R)-2-methylcyclohexyl] [(1S,2R)-2-methylcyclohexyl]

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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) 4.89 9.12 -35.46 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.89 7.95 -5.64 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: [(1S,2S)-2-methylcyclohexyl] [(1S,2S)-2-methylcyclohexyl]

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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) 4.89 9.11 -35.36 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.89 7.94 -5.96 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: [(1R,2R)-2-methylcyclohexyl] [(1R,2R)-2-methylcyclohexyl]

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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) 4.89 9.11 -35.36 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.89 7.94 -5.97 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: [(1R,2S)-2-methylcyclohexyl] [(1R,2S)-2-methylcyclohexyl]

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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) 4.89 9.13 -35.38 2 3 1 43 266.405 3 ↓
Hi High (pH 8-9.5) 4.89 7.95 -5.66 1 3 0 38 265.397 3 ↓

Analogs

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Popular Name: [(1S,2R)-2-ethylcyclohexyl] [(1S,2R)-2-ethylcyclohexyl]

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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) 5.40 9.77 -35.44 2 3 1 43 280.432 4 ↓
Hi High (pH 8-9.5) 5.40 8.61 -5.58 1 3 0 38 279.424 4 ↓

Analogs

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Popular Name: [(1S,2S)-2-ethylcyclohexyl] [(1S,2S)-2-ethylcyclohexyl]

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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) 5.40 9.75 -35.35 2 3 1 43 280.432 4 ↓
Hi High (pH 8-9.5) 5.40 8.59 -5.86 1 3 0 38 279.424 4 ↓

Analogs

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Popular Name: [(1R,2R)-2-ethylcyclohexyl] [(1R,2R)-2-ethylcyclohexyl]

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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) 5.40 9.75 -35.47 2 3 1 43 280.432 4 ↓
Hi High (pH 8-9.5) 5.40 8.59 -5.84 1 3 0 38 279.424 4 ↓

Analogs

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Popular Name: [(1R,2S)-2-ethylcyclohexyl] [(1R,2S)-2-ethylcyclohexyl]

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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) 5.40 9.77 -35.55 2 3 1 43 280.432 4 ↓
Hi High (pH 8-9.5) 5.40 8.61 -5.58 1 3 0 38 279.424 4 ↓

Analogs

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Popular Name: [(1S,3R)-3-methoxycyclohexyl] [(1S,3R)-3-methoxycyclohexyl]

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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) 3.88 7.49 -37 2 4 1 52 282.404 4 ↓
Mid Mid (pH 6-8) 3.88 6.33 -6.27 1 4 0 48 281.396 4 ↓

Analogs

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Popular Name: [(1S,3S)-3-methoxycyclohexyl] [(1S,3S)-3-methoxycyclohexyl]

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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) 3.88 7.51 -37.79 2 4 1 52 282.404 4 ↓
Mid Mid (pH 6-8) 3.88 6.35 -6.16 1 4 0 48 281.396 4 ↓

Analogs

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Popular Name: [(1R,3R)-3-methoxycyclohexyl] [(1R,3R)-3-methoxycyclohexyl]

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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) 3.88 7.65 -36.66 2 4 1 52 282.404 4 ↓
Mid Mid (pH 6-8) 3.88 6.48 -8.45 1 4 0 48 281.396 4 ↓

Analogs

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Popular Name: [(1R,3S)-3-methoxycyclohexyl] [(1R,3S)-3-methoxycyclohexyl]

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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) 3.88 7.49 -36.83 2 4 1 52 282.404 4 ↓
Mid Mid (pH 6-8) 3.88 6.33 -6.26 1 4 0 48 281.396 4 ↓

Parameters Provided:

ring.id = 22064
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 = 22064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22064&filter.purchasability=annotated

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