UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-chloro-1-methyl-indol-3-yl)-piperazin-1-yl-methanone (5-chloro-1-methyl-indol-3-yl)-p…

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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) 1.07 6.24 -55.97 2 4 1 42 278.763 1 ↓
Mid Mid (pH 6-8) 1.07 4.95 -14.81 1 4 0 37 277.755 1 ↓

Analogs

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Popular Name: N-allyl-2-[4-(1-ethylindole-3-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(1-ethylindole-3-ca…

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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) 1.64 6.51 -19.13 1 6 0 58 354.454 6 ↓

Analogs

20745246
20745246
20893091
20893091
32500290
32500290
32747723
32747723

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Popular Name: (1-methylindol-3-yl)-(4-methylpiperazin-1-yl)methanone (1-methylindol-3-yl)-(4-methylpi…

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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) 1.01 5.61 -14.04 0 4 0 28 257.337 1 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.93 10.56 -13.62 0 6 0 55 371.481 5 ↓

Analogs

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Popular Name: (2S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-4-methylsulfanyl-butanoic (2S)-2-[[4-(1H-indole-3-carbonyl…

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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) -0.28 7.32 -59.93 2 8 -1 109 403.484 6 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]acetamide N-(3-methoxypropyl)-2-[4-(1-meth…

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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) 0.88 4.86 -20.56 1 7 0 67 372.469 7 ↓

Analogs

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Popular Name: (5-amino-1H-indol-3-yl)-(4-methylpiperazin-1-yl)methanone (5-amino-1H-indol-3-yl)-(4-methy…

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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) 0.00 1.8 -15.11 3 5 0 65 258.325 1 ↓
Mid Mid (pH 6-8) 0.00 4.15 -50.18 4 5 1 67 259.333 1 ↓

Analogs

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Popular Name: (5-amino-1H-indol-3-yl)-(4-ethylpiperazin-1-yl)methanone (5-amino-1H-indol-3-yl)-(4-ethyl…

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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) 0.37 2.59 -14.81 3 5 0 65 272.352 2 ↓
Mid Mid (pH 6-8) 0.37 4.81 -48.31 4 5 1 67 273.36 2 ↓

Analogs

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Popular Name: 1-[4-(5-amino-1H-indole-3-carbonyl)piperazin-1-yl]ethanone 1-[4-(5-amino-1H-indole-3-carbon…

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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) -0.64 3.21 -18.11 3 6 0 82 286.335 1 ↓

Analogs

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Popular Name: (5-amino-1H-indol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (5-amino-1H-indol-3-yl)-[4-(2-hy…

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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) -0.63 -0.73 -16.27 4 6 0 86 288.351 3 ↓
Lo Low (pH 4.5-6) -0.63 1.56 -47.36 5 6 1 87 289.359 3 ↓

Analogs

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Popular Name: (5-amino-1H-indol-3-yl)-(4-isopropylpiperazin-1-yl)methanone (5-amino-1H-indol-3-yl)-(4-isopr…

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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) 0.67 3.17 -14.85 3 5 0 65 286.379 2 ↓
Mid Mid (pH 6-8) 0.67 5.31 -46.67 4 5 1 67 287.387 2 ↓

Analogs

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Popular Name: (5-amino-1H-indol-3-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (5-amino-1H-indol-3-yl)-(4-prop-…

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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) 0.16 3.1 -15.13 3 5 0 65 282.347 2 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-3-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) 1.01 4.67 -49.99 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.01 3.31 -10.17 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1H-indol-3-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) 1.01 5.35 -57.98 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.01 4.02 -12.95 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-3-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) 1.01 5.3 -52.64 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.01 3.94 -12.72 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: 1H-indol-3-yl-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone 1H-indol-3-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) 2.15 6.17 -13.23 1 4 0 39 285.391 3 ↓
Mid Mid (pH 6-8) 2.15 8.06 -45.67 2 4 1 41 286.399 3 ↓

Analogs

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Popular Name: 1H-indol-3-yl-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone 1H-indol-3-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) 2.15 6.23 -12.88 1 4 0 39 285.391 3 ↓
Mid Mid (pH 6-8) 2.15 8.07 -45.42 2 4 1 41 286.399 3 ↓

Analogs

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Popular Name: [4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone [4-(2-hydroxy-2-methyl-propyl)pi…

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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) 1.19 5.66 -14.32 1 5 0 49 315.417 3 ↓
Lo Low (pH 4.5-6) 1.19 7.28 -49.26 2 5 1 50 316.425 3 ↓

Analogs

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Popular Name: (1-ethylindol-3-yl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (1-ethylindol-3-yl)-[4-(2-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) 1.57 6.49 -12.95 1 5 0 49 329.444 4 ↓
Lo Low (pH 4.5-6) 1.57 8.17 -46.96 2 5 1 50 330.452 4 ↓

Analogs

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Popular Name: [4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(1-methylindol-3-yl)methanone [4-[(2R)-3-ethoxy-2-hydroxy-prop…

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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) 0.73 4.27 -15.79 1 6 0 58 345.443 6 ↓
Lo Low (pH 4.5-6) 0.73 6.47 -50.46 2 6 1 59 346.451 6 ↓

Analogs

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Popular Name: [4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(1-methylindol-3-yl)methanone [4-[(2S)-3-ethoxy-2-hydroxy-prop…

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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) 0.73 4.22 -15.94 1 6 0 58 345.443 6 ↓
Lo Low (pH 4.5-6) 0.73 6.54 -49.99 2 6 1 59 346.451 6 ↓

Analogs

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Popular Name: [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone [4-[(2S)-2-hydroxybutyl]piperazi…

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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) 1.40 3.88 -11.85 2 5 0 60 315.417 4 ↓
Lo Low (pH 4.5-6) 1.40 6.1 -46.66 3 5 1 61 316.425 4 ↓

Analogs

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Popular Name: [4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone [4-[(2R)-2-hydroxybutyl]piperazi…

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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) 1.40 3.83 -12.03 2 5 0 60 315.417 4 ↓
Lo Low (pH 4.5-6) 1.40 6.09 -47.09 3 5 1 61 316.425 4 ↓

Analogs

42797253
42797253

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Popular Name: 1H-indol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone 1H-indol-3-yl-[4-(2,2,2-trifluor…

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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 5.35 -13.18 1 4 0 39 311.307 3 ↓
Lo Low (pH 4.5-6) 1.87 7.33 -51.87 2 4 1 41 312.315 3 ↓

Analogs

40418633
40418633
35133706
35133706
309293
309293

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Popular Name: 1H-indol-3-yl-(4-prop-2-ynylpiperazin-1-yl)methanone 1H-indol-3-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) 1.11 5.28 -14.73 1 4 0 39 267.332 2 ↓
Lo Low (pH 4.5-6) 1.11 7.52 -49.21 2 4 1 41 268.34 2 ↓

Analogs

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Popular Name: (2-methyl-1H-indol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (2-methyl-1H-indol-3-yl)-[4-(2,2…

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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 6.02 -11.86 1 4 0 39 325.334 3 ↓

Analogs

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Popular Name: (2S)-4-(5-hydroxy-1,2-dimethyl-indole-3-carbonyl)-1-methyl-piperazine-2-carboxylic (2S)-4-(5-hydroxy-1,2-dimethyl-i…

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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) -1.49 6.32 -45.57 2 7 0 90 331.372 2 ↓
Hi High (pH 8-9.5) -1.49 4.1 -59.1 1 7 -1 89 330.364 2 ↓

Analogs

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Popular Name: (2R)-4-(5-hydroxy-1,2-dimethyl-indole-3-carbonyl)-1-methyl-piperazine-2-carboxylic (2R)-4-(5-hydroxy-1,2-dimethyl-i…

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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) -1.49 6.36 -43.64 2 7 0 90 331.372 2 ↓
Hi High (pH 8-9.5) -1.49 4.12 -60.07 1 7 -1 89 330.364 2 ↓

Parameters Provided:

ring.id = 23947
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 = 23947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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