UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36165847
36165847
36190774
36190774
36278368
36278368
37244718
37244718
37842008
37842008

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Popular Name: 1H-indol-4-yl-(4-methylpiperazin-1-yl)methanone 1H-indol-4-yl-(4-methylpiperazin…

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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) 0.97 6.28 -45.68 2 4 1 41 244.318 1 ↓
Mid Mid (pH 6-8) 0.97 3.94 -12.25 1 4 0 39 243.31 1 ↓

Analogs

37841747
37841747
37842008
37842008
37842262
37842262
37842388
37842388

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Popular Name: 1H-indol-4-yl-(4-propylpiperazin-1-yl)methanone 1H-indol-4-yl-(4-propylpiperazin…

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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 7.69 -44.62 2 4 1 41 272.372 3 ↓
Mid Mid (pH 6-8) 1.85 5.49 -11.84 1 4 0 39 271.364 3 ↓

Analogs

36190774
36190774
36278368
36278368
37244718
37244718
37842008
37842008
37842076
37842076

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Popular Name: (4-ethylpiperazin-1-yl)-(1H-indol-4-yl)methanone (4-ethylpiperazin-1-yl)-(1H-indo…

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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) 1.35 6.94 -43.94 2 4 1 41 258.345 2 ↓
Mid Mid (pH 6-8) 1.35 4.73 -11.94 1 4 0 39 257.337 2 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-4-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) 1.03 4.72 -48.91 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.03 3.39 -10.01 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1H-indol-4-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) 1.03 5.28 -53.53 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.03 3.95 -11.62 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-4-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) 1.03 5.25 -50.94 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.03 3.92 -11.65 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: 1H-indol-4-yl-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone 1H-indol-4-yl-[4-[(1R)-1-methylp…

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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) 2.18 8.04 -42.27 2 4 1 41 286.399 3 ↓
Mid Mid (pH 6-8) 2.18 6.33 -11.53 1 4 0 39 285.391 3 ↓

Analogs

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Popular Name: 1H-indol-4-yl-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone 1H-indol-4-yl-[4-[(1S)-1-methylp…

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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) 2.18 8.09 -41.76 2 4 1 41 286.399 3 ↓
Mid Mid (pH 6-8) 2.18 6.19 -11.56 1 4 0 39 285.391 3 ↓

Analogs

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Popular Name: [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-(1-methylindol-4-yl)methanone [4-[(2S)-2-hydroxypropyl]piperaz…

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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) 0.77 4.05 -13.93 1 5 0 49 301.39 3 ↓
Lo Low (pH 4.5-6) 0.77 6.24 -45 2 5 1 50 302.398 3 ↓

Analogs

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Popular Name: [4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-(1-methylindol-4-yl)methanone [4-[(2R)-2-hydroxypropyl]piperaz…

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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) 0.77 3.97 -13.62 1 5 0 49 301.39 3 ↓
Lo Low (pH 4.5-6) 0.77 6.21 -45.93 2 5 1 50 302.398 3 ↓

Analogs

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Popular Name: [4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-(1-methylindol-4-yl)methanone [4-[(2S)-2-hydroxy-3,3-dimethyl-…

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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) 2.10 5.98 -12.87 1 5 0 49 343.471 4 ↓
Mid Mid (pH 6-8) 2.10 8.17 -45.99 2 5 1 50 344.479 4 ↓

Analogs

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Popular Name: [4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-(1-methylindol-4-yl)methanone [4-[(2R)-2-hydroxy-3,3-dimethyl-…

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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) 2.10 5.89 -13.42 1 5 0 49 343.471 4 ↓
Mid Mid (pH 6-8) 2.10 8.12 -46.97 2 5 1 50 344.479 4 ↓

Analogs

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Popular Name: 1-[4-(1H-indole-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(1H-indole-4-carbonyl)piper…

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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) 0.33 5.34 -15.68 1 5 0 56 271.32 1 ↓

Analogs

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Popular Name: (4-tert-butylpiperazin-1-yl)-(1H-indol-4-yl)methanone (4-tert-butylpiperazin-1-yl)-(1H…

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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) 2.16 7.65 -41.12 2 4 1 41 286.399 2 ↓
Mid Mid (pH 6-8) 2.16 5.6 -11.77 1 4 0 39 285.391 2 ↓

Analogs

37842008
37842008
37842076
37842076
37842388
37842388
36164828
36164828
36165847
36165847

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Popular Name: 1H-indol-4-yl(piperazin-1-yl)methanone 1H-indol-4-yl(piperazin-1-yl)met…

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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) 0.38 4.04 -50.75 3 4 1 53 230.291 1 ↓
Mid Mid (pH 6-8) 0.38 2.75 -12.46 2 4 0 48 229.283 1 ↓

Analogs

52051137
52051137
36166370
36166370

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Popular Name: 1H-indol-4-yl-(4-methylsulfonylpiperazin-1-yl)methanone 1H-indol-4-yl-(4-methylsulfonylp…

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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) 0.34 2.97 -20.25 1 6 0 73 307.375 2 ↓

Analogs

27758550
27758550
36164902
36164902

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Popular Name: 1H-indol-4-yl-(4-isobutylpiperazin-1-yl)methanone 1H-indol-4-yl-(4-isobutylpiperaz…

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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) 2.09 8.37 -43.93 2 4 1 41 286.399 3 ↓
Mid Mid (pH 6-8) 2.09 6.61 -11.69 1 4 0 39 285.391 3 ↓

Analogs

36165111
36165111
27758550
27758550

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Popular Name: 1H-indol-4-yl-(4-prop-2-ynylpiperazin-1-yl)methanone 1H-indol-4-yl-(4-prop-2-ynylpipe…

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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) 1.13 5.24 -12.57 1 4 0 39 267.332 2 ↓
Lo Low (pH 4.5-6) 1.13 7.48 -44.69 2 4 1 41 268.34 2 ↓

Parameters Provided:

ring.id = 81592
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 = 81592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81592&filter.purchasability=annotated

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