UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20614240
20614240
20614369
20614369
20614371
20614371
39702537
39702537
39702538
39702538

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.58 5.76 -48.55 2 7 1 64 398.483 6 ↓
Mid Mid (pH 6-8) 2.58 3.39 -11.53 1 7 0 63 397.475 6 ↓
Mid Mid (pH 6-8) 2.58 5.76 -47.26 2 7 1 64 398.483 6 ↓

Analogs

20614369
20614369
20614371
20614371
39702537
39702537
39702538
39702538
20614238
20614238

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.58 6.3 -46.51 2 7 1 64 398.483 6 ↓
Mid Mid (pH 6-8) 2.58 5.81 -47.73 2 7 1 64 398.483 6 ↓
Mid Mid (pH 6-8) 2.58 3.92 -10.69 1 7 0 63 397.475 6 ↓

Analogs

20614267
20614267

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,5-trimethoxy-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.16 5.61 -53.68 2 9 1 83 458.535 8 ↓
Mid Mid (pH 6-8) 2.16 5.6 -52.64 2 9 1 83 458.535 8 ↓
Mid Mid (pH 6-8) 2.16 3.22 -14.29 1 9 0 82 457.527 8 ↓

Analogs

20614265
20614265

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,5-trimethoxy-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.16 6.13 -50.72 2 9 1 83 458.535 8 ↓
Mid Mid (pH 6-8) 2.16 5.64 -53.6 2 9 1 83 458.535 8 ↓
Mid Mid (pH 6-8) 2.16 3.76 -13.04 1 9 0 82 457.527 8 ↓

Analogs

20614271
20614271

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-nitro-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.46 7.7 -57.11 2 9 1 101 413.454 6 ↓
Mid Mid (pH 6-8) 2.46 5.23 -18.51 1 9 0 100 412.446 6 ↓

Analogs

20614269
20614269

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-nitro-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.46 7.28 -61.43 2 9 1 101 413.454 6 ↓
Mid Mid (pH 6-8) 2.46 4.81 -19.93 1 9 0 100 412.446 6 ↓

Analogs

20614275
20614275

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2,6-difluoro-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.76 6.94 -46.87 2 6 1 55 404.437 5 ↓
Mid Mid (pH 6-8) 2.76 4.56 -12.83 1 6 0 54 403.429 5 ↓

Analogs

20614273
20614273

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2,6-difluoro-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.76 6.41 -47.11 2 6 1 55 404.437 5 ↓
Mid Mid (pH 6-8) 2.76 4.03 -13.43 1 6 0 54 403.429 5 ↓

Analogs

20614297
20614297
12196091
12196091
12196097
12196097

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-fluoro-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.64 7.06 -49.08 2 6 1 55 386.447 5 ↓
Mid Mid (pH 6-8) 2.64 4.68 -14.01 1 6 0 54 385.439 5 ↓

Analogs

20614295
20614295
12196091
12196091

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-fluoro-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.64 6.53 -52.75 2 6 1 55 386.447 5 ↓
Mid Mid (pH 6-8) 2.64 4.15 -14.91 1 6 0 54 385.439 5 ↓

Analogs

20614301
20614301
31773296
31773296
31773297
31773297

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.69 7.06 -46.48 2 6 1 55 386.447 5 ↓
Mid Mid (pH 6-8) 2.69 4.67 -9.78 1 6 0 54 385.439 5 ↓

Analogs

31773296
31773296
31773297
31773297
20614299
20614299

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.69 6.52 -49.14 2 6 1 55 386.447 5 ↓
Mid Mid (pH 6-8) 2.69 4.14 -10.8 1 6 0 54 385.439 5 ↓

Analogs

20614305
20614305
12196100
12196100
12196105
12196105

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-fluoro-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.66 7.06 -48.17 2 6 1 55 386.447 5 ↓
Mid Mid (pH 6-8) 2.66 4.67 -11.84 1 6 0 54 385.439 5 ↓

Analogs

20614303
20614303
12196100
12196100

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-fluoro-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.66 6.52 -51.93 2 6 1 55 386.447 5 ↓
Mid Mid (pH 6-8) 2.66 4.14 -13 1 6 0 54 385.439 5 ↓

Analogs

20614316
20614316
20614349
20614349
20614351
20614351
12196148
12196148
12196153
12196153

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methoxy-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.56 5.75 -51.52 2 7 1 64 398.483 6 ↓
Mid Mid (pH 6-8) 2.56 3.37 -13.76 1 7 0 63 397.475 6 ↓

Analogs

20614349
20614349
20614351
20614351
20614314
20614314

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methoxy-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.56 6.29 -48.35 2 7 1 64 398.483 6 ↓
Mid Mid (pH 6-8) 2.56 3.9 -12.81 1 7 0 63 397.475 6 ↓

Analogs

20614323
20614323

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethyl-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 3.35 8.2 -45.77 2 6 1 55 396.511 5 ↓
Mid Mid (pH 6-8) 3.35 5.81 -10.46 1 6 0 54 395.503 5 ↓

Analogs

20614322
20614322

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethyl-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 3.35 7.67 -48.15 2 6 1 55 396.511 5 ↓
Mid Mid (pH 6-8) 3.35 5.3 -11.32 1 6 0 54 395.503 5 ↓

Analogs

20614327
20614327

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethoxy-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.96 6.69 -48.33 2 7 1 64 412.51 7 ↓
Mid Mid (pH 6-8) 2.96 6.73 -47.87 2 7 1 64 412.51 7 ↓
Mid Mid (pH 6-8) 2.96 4.3 -11.32 1 7 0 63 411.502 7 ↓

Analogs

20614325
20614325

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethoxy-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.96 7.22 -46.29 2 7 1 64 412.51 7 ↓
Mid Mid (pH 6-8) 2.96 6.7 -46.83 2 7 1 64 412.51 7 ↓
Mid Mid (pH 6-8) 2.96 4.84 -10.48 1 7 0 63 411.502 7 ↓

Analogs

20614347
20614347
20614349
20614349
20614351
20614351
10018594
10018594
10018595
10018595

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxy-benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.17 5.66 -52.97 2 8 1 74 428.509 7 ↓
Mid Mid (pH 6-8) 2.17 5.67 -51.22 2 8 1 74 428.509 7 ↓
Mid Mid (pH 6-8) 2.17 3.3 -14.35 1 8 0 73 427.501 7 ↓

Analogs

20614349
20614349
20614351
20614351
20614345
20614345

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxy-benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.17 6.21 -49.85 2 8 1 74 428.509 7 ↓
Mid Mid (pH 6-8) 2.17 5.72 -51.84 2 8 1 74 428.509 7 ↓
Mid Mid (pH 6-8) 2.17 3.83 -13.34 1 8 0 73 427.501 7 ↓

Analogs

20614371
20614371
38771614
38771614
38777010
38777010
39702537
39702537
39702538
39702538

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Popular Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide N-[(2R)-2-(1,3-benzodioxol-5-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) 2.52 6.99 -45.77 2 6 1 55 368.457 5 ↓
Mid Mid (pH 6-8) 2.52 4.6 -10.36 1 6 0 54 367.449 5 ↓

Analogs

38771614
38771614
38777010
38777010
39702537
39702537
39702538
39702538
20614238
20614238

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Popular Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide N-[(2S)-2-(1,3-benzodioxol-5-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) 2.52 6.45 -48.17 2 6 1 55 368.457 5 ↓
Mid Mid (pH 6-8) 2.52 4.07 -11.24 1 6 0 54 367.449 5 ↓

Parameters Provided:

ring.id = 73689
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 = 73689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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