UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,6R)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dion (3R,6R)-6-(3-aminopropyl)-3-(cyc…

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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) -1.32 -2.97 -54.03 7 8 1 138 386.513 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dion (3S,6R)-6-(3-aminopropyl)-3-(cyc…

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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) -1.32 -2.97 -52.57 7 8 1 138 386.513 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dion (3R,6S)-6-(3-aminopropyl)-3-(cyc…

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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) -1.32 -3.09 -53.8 7 8 1 138 386.513 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dion (3S,6S)-6-(3-aminopropyl)-3-(cyc…

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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) -1.32 -2.99 -54.57 7 8 1 138 386.513 10 ↓

Analogs

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Popular Name: (3R,6R)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piperazine-2,5-dione (3R,6R)-6-(3-aminopropyl)-3-(cyc…

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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) -1.23 -3.63 -52.67 7 8 1 138 372.486 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piperazine-2,5-dione (3S,6R)-6-(3-aminopropyl)-3-(cyc…

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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) -1.23 -3.59 -50.47 7 8 1 138 372.486 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piperazine-2,5-dione (3R,6S)-6-(3-aminopropyl)-3-(cyc…

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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) -1.23 -3.76 -52.64 7 8 1 138 372.486 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(3-aminopropyl)-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piperazine-2,5-dione (3S,6S)-6-(3-aminopropyl)-3-(cyc…

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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) -1.23 -3.72 -53.08 7 8 1 138 372.486 9 ↓

Analogs

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Popular Name: (3R,6R)-6-[(3S)-4-amino-3-hydroxy-butyl]-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piper (3R,6R)-6-[(3S)-4-amino-3-hydrox…

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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) -1.87 -6.08 -52.48 8 9 1 158 402.512 10 ↓
Hi High (pH 8-9.5) -1.87 -6.46 -10.98 7 9 0 156 401.504 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3S)-4-amino-3-hydroxy-butyl]-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piper (3S,6R)-6-[(3S)-4-amino-3-hydrox…

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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) -1.87 -6.08 -49.44 8 9 1 158 402.512 10 ↓
Hi High (pH 8-9.5) -1.87 -6.45 -10.71 7 9 0 156 401.504 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3S)-4-amino-3-hydroxy-butyl]-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piper (3R,6S)-6-[(3S)-4-amino-3-hydrox…

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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) -1.87 -6.2 -52.09 8 9 1 158 402.512 10 ↓
Hi High (pH 8-9.5) -1.87 -6.59 -11.78 7 9 0 156 401.504 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3S)-4-amino-3-hydroxy-butyl]-3-(cyclohexylmethyl)-1-[(2S,3R)-2,3,4-trihydroxybutyl]piper (3S,6S)-6-[(3S)-4-amino-3-hydrox…

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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) -1.87 -6.11 -52.64 8 9 1 158 402.512 10 ↓
Hi High (pH 8-9.5) -1.87 -6.49 -12.06 7 9 0 156 401.504 10 ↓

Parameters Provided:

ring.id = 195865
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 = 195865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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