UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35753890
35753890
35753899
35753899

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Popular Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxo-ethyl]-N-isobutyl-2,2-dimethyl-pro N-[2-[(4-fluorophenyl)methyl-[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) 5.36 14.47 -23.28 1 5 0 56 465.613 10 ↓

Analogs

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Popular Name: 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acet 2-[butylcarbamoyl(propyl)amino]-…

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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) 6.46 15.06 -22.78 2 6 0 68 516.608 13 ↓

Analogs

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Popular Name: N-[(5-bromo-2-fluoro-phenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(5-bromo-2-fluoro-phenyl)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) 4.35 8.3 -8.1 2 2 0 28 347.231 5 ↓
Mid Mid (pH 6-8) 4.35 9.72 -45.61 3 2 1 32 348.239 5 ↓

Analogs

21810724
21810724

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Popular Name: N-[(2,4-difluorophenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(2,4-difluorophenyl)methyl]-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) 3.71 7.77 -7.12 2 2 0 28 286.325 5 ↓

Analogs

21810724
21810724

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Popular Name: N-[(2,6-difluorophenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(2,6-difluorophenyl)methyl]-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) 3.68 7.7 -8.95 2 2 0 28 286.325 5 ↓

Analogs

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Popular Name: 4-[[2-(1H-indol-3-yl)ethylamino]methyl]benzene-1,2-diol 4-[[2-(1H-indol-3-yl)ethylamino]…

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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) 2.48 4.21 -53.9 5 4 1 73 283.351 5 ↓
Mid Mid (pH 6-8) 2.48 2.79 -12.62 4 4 0 68 282.343 5 ↓

Analogs

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Popular Name: 3-[[2-(1H-indol-3-yl)ethylamino]methyl]benzonitrile 3-[[2-(1H-indol-3-yl)ethylamino]…

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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) 3.18 8.02 -11.21 2 3 0 52 275.355 5 ↓

Analogs

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Popular Name: 4-[[2-(1H-indol-3-yl)ethylamino]methyl]benzene-1,3-diol 4-[[2-(1H-indol-3-yl)ethylamino]…

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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) 2.89 3.42 -47.36 5 4 1 73 283.351 5 ↓
Hi High (pH 8-9.5) 2.89 4.2 -40.67 4 4 0 76 282.343 5 ↓
Mid Mid (pH 6-8) 2.89 1.94 -14.96 4 4 0 68 282.343 5 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]ethanamine (1R)-1-(4-bromophenyl)-N-[2-(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) 4.82 10.45 -49.65 3 2 1 32 344.276 5 ↓
Mid Mid (pH 6-8) 4.82 9.19 -6.65 2 2 0 28 343.268 5 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]ethanamine (1S)-1-(4-bromophenyl)-N-[2-(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) 4.82 10.44 -50 3 2 1 32 344.276 5 ↓
Mid Mid (pH 6-8) 4.82 9.17 -6.24 2 2 0 28 343.268 5 ↓

Analogs

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Popular Name: (1R)-1-(3-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]ethanamine (1R)-1-(3-bromophenyl)-N-[2-(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) 4.80 9.18 -6.92 2 2 0 28 343.268 5 ↓
Mid Mid (pH 6-8) 4.80 10.43 -49.29 3 2 1 32 344.276 5 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]ethanamine (1S)-1-(3-bromophenyl)-N-[2-(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) 4.80 9.16 -6.45 2 2 0 28 343.268 5 ↓
Mid Mid (pH 6-8) 4.80 10.44 -46.72 3 2 1 32 344.276 5 ↓

Analogs

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Popular Name: 4-[(1R)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]phenol 4-[(1R)-1-[2-(1H-indol-3-yl)ethy…

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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) 3.53 6.95 -48.29 4 3 1 53 281.379 5 ↓
Mid Mid (pH 6-8) 3.53 5.69 -10.37 3 3 0 48 280.371 5 ↓

Analogs

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Popular Name: 4-[(1S)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]phenol 4-[(1S)-1-[2-(1H-indol-3-yl)ethy…

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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) 3.53 6.94 -48.51 4 3 1 53 281.379 5 ↓
Mid Mid (pH 6-8) 3.53 5.67 -10 3 3 0 48 280.371 5 ↓

Analogs

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Popular Name: 2-[(1R)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]phenol 2-[(1R)-1-[2-(1H-indol-3-yl)ethy…

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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) 3.95 7.06 -45.31 4 3 1 53 281.379 5 ↓
Mid Mid (pH 6-8) 3.95 5.9 -10.46 3 3 0 48 280.371 5 ↓

Analogs

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Popular Name: 2-[(1S)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]phenol 2-[(1S)-1-[2-(1H-indol-3-yl)ethy…

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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) 3.95 7.09 -45.73 4 3 1 53 281.379 5 ↓
Mid Mid (pH 6-8) 3.95 5.81 -10.48 3 3 0 48 280.371 5 ↓

Analogs

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Popular Name: (1R)-1-(2-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]ethanamine (1R)-1-(2-bromophenyl)-N-[2-(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) 4.77 9.2 -7.13 2 2 0 28 343.268 5 ↓
Mid Mid (pH 6-8) 4.77 10.36 -46.42 3 2 1 32 344.276 5 ↓

Analogs

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Popular Name: (1S)-1-(2-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]ethanamine (1S)-1-(2-bromophenyl)-N-[2-(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) 4.77 9.08 -7.19 2 2 0 28 343.268 5 ↓
Mid Mid (pH 6-8) 4.77 10.34 -47.03 3 2 1 32 344.276 5 ↓

Analogs

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Popular Name: 4-[[2-(1H-indol-3-yl)ethylamino]methyl]benzonitrile 4-[[2-(1H-indol-3-yl)ethylamino]…

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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) 3.21 8.03 -10.13 2 3 0 52 275.355 5 ↓
Lo Low (pH 4.5-6) 3.21 9.44 -58.15 3 3 1 56 276.363 5 ↓

Analogs

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Popular Name: 3-[(1R)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]phenol 3-[(1R)-1-[2-(1H-indol-3-yl)ethy…

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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) 3.51 6.95 -50.39 4 3 1 53 281.379 5 ↓
Mid Mid (pH 6-8) 3.51 5.68 -10.34 3 3 0 48 280.371 5 ↓

Analogs

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Popular Name: 3-[(1S)-1-[2-(1H-indol-3-yl)ethylamino]ethyl]phenol 3-[(1S)-1-[2-(1H-indol-3-yl)ethy…

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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) 3.51 6.95 -50.65 4 3 1 53 281.379 5 ↓
Mid Mid (pH 6-8) 3.51 5.66 -9.85 3 3 0 48 280.371 5 ↓

Analogs

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Popular Name: N-[(3-bromo-4-fluoro-phenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(3-bromo-4-fluoro-phenyl)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) 4.35 8.29 -9.18 2 2 0 28 347.231 5 ↓

Analogs

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Popular Name: 3-[[2-(1H-indol-3-yl)ethylamino]methyl]phenol 3-[[2-(1H-indol-3-yl)ethylamino]…

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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) 2.95 6.16 -51.92 4 3 1 53 267.352 5 ↓
Mid Mid (pH 6-8) 2.95 4.75 -11.24 3 3 0 48 266.344 5 ↓

Analogs

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Popular Name: (2R)-2-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)ethylamino]acetonitrile (2R)-2-(2-fluorophenyl)-2-[2-(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) 3.54 8.45 -10.48 2 3 0 52 293.345 5 ↓

Analogs

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Popular Name: (2S)-2-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)ethylamino]acetonitrile (2S)-2-(2-fluorophenyl)-2-[2-(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) 3.54 8.34 -13.6 2 3 0 52 293.345 5 ↓

Analogs

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Popular Name: (2R)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethylamino]acetonitrile (2R)-2-(4-fluorophenyl)-2-[2-(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) 3.58 8.25 -10.58 2 3 0 52 293.345 5 ↓

Analogs

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Popular Name: (2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethylamino]acetonitrile (2S)-2-(4-fluorophenyl)-2-[2-(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) 3.58 8.29 -13.55 2 3 0 52 293.345 5 ↓

Analogs

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Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1H-indol-3-yl)ethanamine N-[[4-(difluoromethoxy)phenyl]me…

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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) 4.07 8.63 -50.7 3 3 1 42 317.359 7 ↓
Mid Mid (pH 6-8) 4.07 7.22 -10.12 2 3 0 37 316.351 7 ↓

Analogs

34991230
34991230

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Popular Name: 2-(1H-indol-3-yl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine 2-(1H-indol-3-yl)-N-[(2,4,6-trim…

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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) 4.65 10.82 -46.3 3 2 1 32 293.434 5 ↓
Mid Mid (pH 6-8) 4.65 9.36 -6.89 2 2 0 28 292.426 5 ↓

Analogs

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Popular Name: N-[(2,5-dimethylphenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(2,5-dimethylphenyl)methyl]-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) 4.28 10.29 -45.9 3 2 1 32 279.407 5 ↓
Mid Mid (pH 6-8) 4.28 8.88 -6.96 2 2 0 28 278.399 5 ↓

Analogs

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Popular Name: N-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(2-bromo-4,5-dimethoxy-phenyl…

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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) 3.83 7.48 -9.75 2 4 0 46 389.293 7 ↓
Mid Mid (pH 6-8) 3.83 8.9 -46.89 3 4 1 51 390.301 7 ↓

Analogs

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Popular Name: N-[(4-bromo-2-fluoro-phenyl)methyl]-2-(1H-indol-3-yl)ethanamine N-[(4-bromo-2-fluoro-phenyl)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) 4.35 8.32 -6.73 2 2 0 28 347.231 5 ↓
Mid Mid (pH 6-8) 4.35 9.75 -47.17 3 2 1 32 348.239 5 ↓

Analogs

34991230
34991230

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Popular Name: 2-(1H-indol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine 2-(1H-indol-3-yl)-N-[(2,4,5-trim…

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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) 4.65 10.96 -45.66 3 2 1 32 293.434 5 ↓
Mid Mid (pH 6-8) 4.65 9.55 -7.13 2 2 0 28 292.426 5 ↓

Analogs

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Popular Name: N-[[4-(difluoromethoxy)-3-ethoxy-phenyl]methyl]-2-(1H-indol-3-yl)ethanamine N-[[4-(difluoromethoxy)-3-ethoxy…

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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) 4.03 9.47 -55.05 3 4 1 51 361.412 9 ↓
Mid Mid (pH 6-8) 4.03 8.05 -11.51 2 4 0 46 360.404 9 ↓

Analogs

6529990
6529990

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Popular Name: N-[[3-(difluoromethoxy)phenyl]methyl]-2-(1H-indol-3-yl)ethanamine N-[[3-(difluoromethoxy)phenyl]me…

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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) 4.04 8.67 -50.08 3 3 1 42 317.359 7 ↓
Mid Mid (pH 6-8) 4.04 7.32 -9.18 2 3 0 37 316.351 7 ↓

Analogs

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Popular Name: (2S)-2-[2-(6-methyl-1H-indol-3-yl)ethylamino]-2-phenyl-acetamide (2S)-2-[2-(6-methyl-1H-indol-3-y…

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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) 2.79 5.49 -12.94 4 4 0 71 307.397 6 ↓
Lo Low (pH 4.5-6) 2.45 6.66 -110.88 5 4 2 74 309.413 6 ↓
Lo Low (pH 4.5-6) 2.45 6.66 -105.49 5 4 2 74 309.413 6 ↓

Analogs

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Popular Name: (2R)-2-[2-(6-methyl-1H-indol-3-yl)ethylamino]-2-phenyl-acetamide (2R)-2-[2-(6-methyl-1H-indol-3-y…

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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) 2.79 5.44 -9.65 4 4 0 71 307.397 6 ↓
Lo Low (pH 4.5-6) 2.45 6.66 -110.91 5 4 2 74 309.413 6 ↓
Lo Low (pH 4.5-6) 2.45 6.66 -105.5 5 4 2 74 309.413 6 ↓

Analogs

3636119
3636119
21819616
21819616
34991230
34991230
2380264
2380264

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Popular Name: (4-ethylbenzyl)[2-(1H-indol-3-yl)ethyl]amine (4-ethylbenzyl)[2-(1H-indol-3-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) 4.37 10.53 -44.53 3 2 1 32 279.407 6 ↓
Mid Mid (pH 6-8) 4.37 9.18 -5.37 2 2 0 28 278.399 6 ↓

Analogs

19787114
19787114

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Popular Name: (3-chlorobenzyl)[2-(1H-indol-3-yl)ethyl]amine (3-chlorobenzyl)[2-(1H-indol-3-y…

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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) 4.11 -0.87 -48.03 3 2 1 32 285.798 5 ↓

Analogs

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Popular Name: 1H-Indole-3-ethanamine, N-[(4-chlorophenyl)methyl]-5-methoxy- 1H-Indole-3-ethanamine, N-[(4-ch…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 565 0.40 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4390 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 105 0.44 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 105 0.44 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 4390 0.34 Binding ≤ 10μM

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) 4.16 -0.86 -49.61 3 3 1 41 315.824 6 ↓

Analogs

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Popular Name: 2-bromo-6-[[2-(1H-indol-3-yl)ethylamino]methyl]phenol 2-bromo-6-[[2-(1H-indol-3-yl)eth…

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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) 3.95 6.99 -46.35 4 3 1 53 346.248 5 ↓
Hi High (pH 8-9.5) 3.95 7.73 -36.36 3 3 0 55 345.24 5 ↓
Hi High (pH 8-9.5) 3.95 6.35 -46.06 2 3 -1 51 344.232 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(1H-indol-3-yl)ethyl]-1-(4-iodophenyl)ethanamine (1S)-N-[2-(1H-indol-3-yl)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) 5.09 10.82 -47.62 3 2 1 32 391.276 5 ↓
Mid Mid (pH 6-8) 5.09 9.7 -4.86 2 2 0 28 390.268 5 ↓

Analogs

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Popular Name: (1R)-N-[2-(1H-indol-3-yl)ethyl]-1-(4-iodophenyl)ethanamine (1R)-N-[2-(1H-indol-3-yl)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) 5.09 10.81 -47.56 3 2 1 32 391.276 5 ↓
Mid Mid (pH 6-8) 5.09 9.71 -5.27 2 2 0 28 390.268 5 ↓

Analogs

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Popular Name: (1R)-N-[2-(1H-indol-3-yl)ethyl]-1-(m-tolyl)ethanamine (1R)-N-[2-(1H-indol-3-yl)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) 4.43 10.38 -43.11 3 2 1 32 279.407 5 ↓
Mid Mid (pH 6-8) 4.43 9.28 -5.57 2 2 0 28 278.399 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(1H-indol-3-yl)ethyl]-1-(m-tolyl)ethanamine (1S)-N-[2-(1H-indol-3-yl)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) 4.43 10.37 -43.2 3 2 1 32 279.407 5 ↓
Mid Mid (pH 6-8) 4.43 9.27 -5.29 2 2 0 28 278.399 5 ↓

Analogs

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Popular Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxo-ethyl]-N-propyl-heptanamide N-[2-[(4-ethoxyphenyl)methyl-[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) 6.63 16.99 -16.6 1 6 0 66 505.703 16 ↓

Parameters Provided:

ring.id = 13515
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 13515 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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