UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[isopropyl(methyl)amino]-1-(4-tetralin-6-ylsulfonylpiperazin-1-yl)ethanone 2-[isopropyl(methyl)amino]-1-(4-…

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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) 2.35 8.5 -43.92 1 6 1 62 394.561 5 ↓
Hi High (pH 8-9.5) 2.35 6.29 -13.2 0 6 0 61 393.553 5 ↓

Analogs

39971458
39971458
39971459
39971459
3426789
3426789

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Popular Name: 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine 1-(5,6,7,8-tetrahydronaphthalen-…

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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

Analogs

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Popular Name: 5-(4-tetralin-6-ylsulfonylpiperazin-1-yl)pentanenitrile 5-(4-tetralin-6-ylsulfonylpipera…

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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) 2.56 7.28 -14.2 0 5 0 64 361.511 6 ↓
Mid Mid (pH 6-8) 2.56 9.48 -57.97 1 5 1 66 362.519 6 ↓

Analogs

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Popular Name: N-prop-2-ynyl-4-tetralin-6-ylsulfonyl-piperazine-1-carboxamide N-prop-2-ynyl-4-tetralin-6-ylsul…

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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) 2.69 6.1 -13.31 1 6 0 70 361.467 3 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-tetralin-6-ylsulfonyl-piperazine (2S,6R)-2,6-dimethyl-1-tetralin-…

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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) 2.39 5.93 -49.13 2 4 1 54 309.455 2 ↓
Mid Mid (pH 6-8) 2.39 4.57 -7.39 1 4 0 49 308.447 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-tetralin-6-ylsulfonyl-piperazine (2S,6S)-2,6-dimethyl-1-tetralin-…

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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) 2.39 5.85 -48.25 2 4 1 54 309.455 2 ↓
Mid Mid (pH 6-8) 2.39 4.49 -8.32 1 4 0 49 308.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-tetralin-6-ylsulfonyl-piperazine (2R,6R)-2,6-dimethyl-1-tetralin-…

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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) 2.39 5.82 -48.27 2 4 1 54 309.455 2 ↓
Mid Mid (pH 6-8) 2.39 4.47 -8.27 1 4 0 49 308.447 2 ↓

Parameters Provided:

ring.id = 29792
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 = 29792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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