UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[4-(cyclopropylmethyl…

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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) 2.06 8.41 -37.36 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 8.18 -37.35 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 6.14 -4.41 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[4-(cyclopropylmethyl…

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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) 2.06 8.1 -35.39 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 7.96 -37.98 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 5.84 -5.54 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[4-(cyclopropylmethyl…

Find On: PubMed — Wikipedia — Google

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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) 2.06 8.59 -34.07 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 8.15 -31.92 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 6.35 -4.98 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[4-(cyclopropylmethyl…

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) 2.06 8.4 -37.43 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 8.13 -37.7 1 3 1 25 265.421 4 ↓
Hi High (pH 8-9.5) 2.06 6.12 -4.5 0 3 0 24 264.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[4-(cyclopropylmethyl…

Find On: PubMed — Wikipedia — Google

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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) 2.75 9.44 -34.27 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 9.01 -32.56 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 7.2 -4.92 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[4-(cyclopropylmethyl…

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 8.71 -35.43 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 8.57 -38.6 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 6.44 -5.55 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[4-(cyclopropylmethyl…

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 8.8 -36.07 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 8.56 -38.61 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 6.51 -5.89 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[4-(cyclopropylmethyl…

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 9.44 -34.27 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 9.01 -32.57 1 3 1 25 279.448 5 ↓
Hi High (pH 8-9.5) 2.75 7.2 -4.91 0 3 0 24 278.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[4-(cyclopropylmethyl…

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 10.18 -34.25 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 9.73 -32.99 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 7.92 -5.03 0 3 0 24 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[4-(cyclopropylmethyl…

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 9.49 -35.59 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 9.35 -38.68 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 7.23 -5.56 0 3 0 24 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[4-(cyclopropylmethyl…

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 9.48 -35.59 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 9.35 -38.69 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 7.23 -5.54 0 3 0 24 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[4-(cyclopropylmethyl…

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 10.2 -34.4 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 9.76 -32.76 1 3 1 25 293.475 6 ↓
Hi High (pH 8-9.5) 3.31 7.95 -5 0 3 0 24 292.467 6 ↓

Parameters Provided:

ring.id = 117304
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 = 117304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117304&filter.purchasability=annotated

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