UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22041982
22041982
36170713
36170713
36170714
36170714
45665823
45665823
45665825
45665825

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Popular Name: [(1S)-1-(4-ethylpiperazin-1-yl)tetralin-1-yl]methanamine [(1S)-1-(4-ethylpiperazin-1-yl)t…

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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) 1.85 5.64 -108.63 4 3 2 35 275.44 3 ↓
Mid Mid (pH 6-8) 1.85 3.27 -47.06 3 3 1 34 274.432 3 ↓

Analogs

36170713
36170713
36170714
36170714
45665823
45665823
45665825
45665825

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(4-ethylpiperazin-1-yl)tetralin-1-yl]methanamine [(1R)-1-(4-ethylpiperazin-1-yl)t…

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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) 1.85 5.88 -103.19 4 3 2 35 275.44 3 ↓
Mid Mid (pH 6-8) 1.85 3.56 -44.14 3 3 1 34 274.432 3 ↓

Analogs

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Popular Name: 1-methylsulfonyl-4-[(1R)-tetralin-1-yl]piperazine 1-methylsulfonyl-4-[(1R)-tetrali…

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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) 1.97 4.47 -9.69 0 4 0 41 294.42 2 ↓
Mid Mid (pH 6-8) 1.97 6.13 -44.64 1 4 1 42 295.428 2 ↓

Analogs

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Popular Name: 1-methylsulfonyl-4-[(1S)-tetralin-1-yl]piperazine 1-methylsulfonyl-4-[(1S)-tetrali…

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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) 1.97 4.51 -9.71 0 4 0 41 294.42 2 ↓
Mid Mid (pH 6-8) 1.97 6.12 -44.67 1 4 1 42 295.428 2 ↓

Analogs

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Popular Name: [(1R)-6-methoxy-1-piperazin-1-yl-tetralin-1-yl]methanol [(1R)-6-methoxy-1-piperazin-1-yl…

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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) 1.47 1.6 -46.22 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: [(1S)-6-methoxy-1-piperazin-1-yl-tetralin-1-yl]methanol [(1S)-6-methoxy-1-piperazin-1-yl…

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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) 1.47 2.15 -42.4 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: [(1R)-4,4-dimethyl-1-piperazin-1-yl-tetralin-1-yl]methanol [(1R)-4,4-dimethyl-1-piperazin-1…

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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) 2.17 3.63 -40.25 3 3 1 40 275.416 2 ↓

Analogs

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Popular Name: [(1S)-4,4-dimethyl-1-piperazin-1-yl-tetralin-1-yl]methanol [(1S)-4,4-dimethyl-1-piperazin-1…

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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) 2.17 3.65 -40.27 3 3 1 40 275.416 2 ↓

Analogs

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Popular Name: [(1R)-1-piperazin-1-yltetralin-1-yl]methanol [(1R)-1-piperazin-1-yltetralin-1…

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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) 1.44 2.3 -43.56 3 3 1 40 247.362 2 ↓

Analogs

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Popular Name: [(1S)-1-piperazin-1-yltetralin-1-yl]methanol [(1S)-1-piperazin-1-yltetralin-1…

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) 1.44 2.84 -40.05 3 3 1 40 247.362 2 ↓

Parameters Provided:

ring.id = 22833
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 = 22833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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