UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-imidazol-1-yl-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine 2-imidazol-1-yl-N-methyl-N-[(2,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.25 9.21 -51.11 1 6 1 50 306.386 8 ↓
Lo Low (pH 4.5-6) 1.25 9.69 -105.26 2 6 2 51 307.394 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(4,5-dimethylimidazol-1-yl)ethanamine N-benzyl-2-(4,5-dimethylimidazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.62 9.31 -105.19 3 3 2 36 231.343 5 ↓
Hi High (pH 8-9.5) 1.62 7.97 -30.76 2 3 1 31 230.335 5 ↓
Hi High (pH 8-9.5) 1.62 7.5 -7.39 1 3 0 30 229.327 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(2-ethylimidazol-1-yl)ethanamine N-benzyl-2-(2-ethylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.84 8.23 -53.8 2 3 1 34 230.335 6 ↓
Hi High (pH 8-9.5) 1.84 7.23 -28.63 2 3 1 31 230.335 6 ↓
Hi High (pH 8-9.5) 1.84 6.87 -6.95 1 3 0 30 229.327 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[(2-imidazol-1-ylethylamino)methyl]phenol 2-bromo-4-[(2-imidazol-1-ylethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.70 5.65 -58.78 3 4 1 55 297.176 5 ↓
Hi High (pH 8-9.5) 1.70 4.3 -9.39 2 4 0 50 296.168 5 ↓
Hi High (pH 8-9.5) 1.70 6.42 -70.48 2 4 0 57 296.168 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-(2-methylimidazol-1-yl)ethylamino]-2-phenyl-ethanol (2R)-2-[2-(2-methylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.82 5.18 -50.7 3 4 1 55 246.334 6 ↓
Hi High (pH 8-9.5) 0.82 4.08 -8.4 2 4 0 50 245.326 6 ↓
Mid Mid (pH 6-8) 0.82 5.65 -101.33 4 4 2 56 247.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-(2-methylimidazol-1-yl)ethylamino]-2-phenyl-ethanol (2S)-2-[2-(2-methylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.82 5.17 -50.52 3 4 1 55 246.334 6 ↓
Hi High (pH 8-9.5) 0.82 3.96 -8.27 2 4 0 50 245.326 6 ↓
Mid Mid (pH 6-8) 0.82 5.64 -101.24 4 4 2 56 247.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-imidazol-1-ylethylamino)-3-phenyl-propanenitrile (3R)-3-(2-imidazol-1-ylethylamin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.08 7.6 -12.07 1 4 0 54 240.31 6 ↓
Mid Mid (pH 6-8) -0.08 8.84 -58.8 2 4 1 58 241.318 6 ↓
Mid Mid (pH 6-8) -0.08 9.35 -110.6 3 4 2 59 242.326 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-imidazol-1-ylethylamino)-3-phenyl-propanenitrile (3S)-3-(2-imidazol-1-ylethylamin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.08 7.58 -11.07 1 4 0 54 240.31 6 ↓
Mid Mid (pH 6-8) -0.08 8.84 -58.47 2 4 1 58 241.318 6 ↓
Mid Mid (pH 6-8) -0.08 9.35 -110.61 3 4 2 59 242.326 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]-3-phenyl-propanenitrile (3S)-3-[[(1S)-2-imidazol-1-yl-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.25 8.63 -33 2 4 1 55 255.345 6 ↓
Mid Mid (pH 6-8) 0.25 8.11 -9.02 1 4 0 54 254.337 6 ↓
Mid Mid (pH 6-8) 0.25 9.08 -52.06 2 4 1 58 255.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]-3-phenyl-propanenitrile (3S)-3-[[(1R)-2-imidazol-1-yl-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.25 8.88 -36.65 2 4 1 55 255.345 6 ↓
Mid Mid (pH 6-8) 0.25 8.36 -8.76 1 4 0 54 254.337 6 ↓
Mid Mid (pH 6-8) 0.25 9.15 -46.72 2 4 1 58 255.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]-3-phenyl-propanenitrile (3R)-3-[[(1S)-2-imidazol-1-yl-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.25 8.92 -39.24 2 4 1 55 255.345 6 ↓
Mid Mid (pH 6-8) 0.25 8.41 -9.58 1 4 0 54 254.337 6 ↓
Mid Mid (pH 6-8) 0.25 9.45 -47.79 2 4 1 58 255.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]-3-phenyl-propanenitrile (3R)-3-[[(1R)-2-imidazol-1-yl-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.25 8.78 -33.93 2 4 1 55 255.345 6 ↓
Mid Mid (pH 6-8) 0.25 8.26 -8.54 1 4 0 54 254.337 6 ↓
Mid Mid (pH 6-8) 0.25 8.8 -52.1 2 4 1 58 255.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-fluoro-3-methyl-phenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic (2S)-2-(4-fluoro-3-methyl-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.48 10.79 -38.6 1 5 0 62 305.353 6 ↓
Mid Mid (pH 6-8) 1.48 11.26 -74.27 2 5 1 64 306.361 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-fluoro-3-methyl-phenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic (2R)-2-(4-fluoro-3-methyl-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.48 10.8 -39.08 1 5 0 62 305.353 6 ↓
Mid Mid (pH 6-8) 1.48 11.28 -73.96 2 5 1 64 306.361 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-2-(p-tolyl)propan-2-amine N-[(1S)-2-imidazol-1-yl-1-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.99 -41.65 2 3 1 34 258.389 5 ↓
Hi High (pH 8-9.5) 2.96 9.15 -6.84 1 3 0 30 257.381 5 ↓
Lo Low (pH 4.5-6) 2.96 10.5 -100.95 3 3 2 36 259.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-2-(p-tolyl)propan-2-amine N-[(1R)-2-imidazol-1-yl-1-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.66 -42.08 2 3 1 34 258.389 5 ↓
Hi High (pH 8-9.5) 2.96 8.61 -6.3 1 3 0 30 257.381 5 ↓
Lo Low (pH 4.5-6) 2.96 10.17 -104.64 3 3 2 36 259.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[[(1S)-1-(imidazol-1-ylmethyl)-2,2-dimethyl-propyl]amino]methyl]phenol 2-bromo-6-[[[(1S)-1-(imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.36 8.52 -109.81 4 4 2 56 354.292 6 ↓
Hi High (pH 8-9.5) 3.36 8.76 -34.33 2 4 0 57 352.276 6 ↓
Mid Mid (pH 6-8) 3.36 8.01 -41.14 3 4 1 55 353.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[[(1R)-1-(imidazol-1-ylmethyl)-2,2-dimethyl-propyl]amino]methyl]phenol 2-bromo-6-[[[(1R)-1-(imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.36 8.23 -106.41 4 4 2 56 354.292 6 ↓
Hi High (pH 8-9.5) 3.36 8.46 -34 2 4 0 57 352.276 6 ↓
Mid Mid (pH 6-8) 3.36 7.72 -40.28 3 4 1 55 353.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-fluoro-2-nitro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2S)-N-[(5-fluoro-2-nitro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.56 8.43 -39.18 2 6 1 77 279.295 6 ↓
Mid Mid (pH 6-8) 1.56 9.5 -106.9 3 6 2 82 280.303 6 ↓
Mid Mid (pH 6-8) 1.56 7.92 -8.61 1 6 0 76 278.287 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-fluoro-2-nitro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2R)-N-[(5-fluoro-2-nitro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.56 8.4 -28.61 2 6 1 77 279.295 6 ↓
Mid Mid (pH 6-8) 1.56 9.34 -103.37 3 6 2 82 280.303 6 ↓
Mid Mid (pH 6-8) 1.56 7.89 -12.02 1 6 0 76 278.287 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-imidazol-1-yl-N-[(2-methyl-3-nitro-phenyl)methyl]propan-2-amine (2S)-1-imidazol-1-yl-N-[(2-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.82 9.65 -57.78 2 6 1 80 275.332 6 ↓
Hi High (pH 8-9.5) 1.82 8.5 -10.74 1 6 0 76 274.324 6 ↓
Lo Low (pH 4.5-6) 1.82 10.16 -121.11 3 6 2 82 276.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-imidazol-1-yl-N-[(2-methyl-3-nitro-phenyl)methyl]propan-2-amine (2R)-1-imidazol-1-yl-N-[(2-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.82 9.38 -59.64 2 6 1 80 275.332 6 ↓
Hi High (pH 8-9.5) 1.82 8.04 -11.59 1 6 0 76 274.324 6 ↓
Lo Low (pH 4.5-6) 1.82 9.9 -121.17 3 6 2 82 276.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2,3-difluorophenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2S)-N-[(2,3-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.74 8.51 -46.16 2 3 1 34 252.288 5 ↓
Hi High (pH 8-9.5) 1.74 7.26 -8.89 1 3 0 30 251.28 5 ↓
Lo Low (pH 4.5-6) 1.74 9.02 -106.49 3 3 2 36 253.296 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2,3-difluorophenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2R)-N-[(2,3-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.74 8.24 -50.59 2 3 1 34 252.288 5 ↓
Hi High (pH 8-9.5) 1.74 7.32 -13.08 1 3 0 30 251.28 5 ↓
Lo Low (pH 4.5-6) 1.74 8.75 -104.98 3 3 2 36 253.296 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 3-[[[(1S)-2-imidazol-1-yl-1-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.30 5.19 -49.56 4 5 1 78 259.333 6 ↓
Hi High (pH 8-9.5) 0.30 3.94 -12.92 3 5 0 73 258.325 6 ↓
Lo Low (pH 4.5-6) 0.30 5.71 -109.03 5 5 2 79 260.341 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 3-[[[(1R)-2-imidazol-1-yl-1-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.30 4.93 -53.24 4 5 1 78 259.333 6 ↓
Hi High (pH 8-9.5) 0.30 4 -17.1 3 5 0 73 258.325 6 ↓
Lo Low (pH 4.5-6) 0.30 5.44 -108.29 5 5 2 79 260.341 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-imidazol-1-yl-N-[(2-methoxy-5-nitro-phenyl)methyl]propan-2-amine (2S)-1-imidazol-1-yl-N-[(2-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.45 8.48 -52.9 2 7 1 89 291.331 7 ↓
Hi High (pH 8-9.5) 1.45 7.21 -11.61 1 7 0 85 290.323 7 ↓
Lo Low (pH 4.5-6) 1.45 8.99 -111.2 3 7 2 91 292.339 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-imidazol-1-yl-N-[(2-methoxy-5-nitro-phenyl)methyl]propan-2-amine (2R)-1-imidazol-1-yl-N-[(2-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.45 8.21 -50.93 2 7 1 89 291.331 7 ↓
Hi High (pH 8-9.5) 1.45 7.27 -9.73 1 7 0 85 290.323 7 ↓
Lo Low (pH 4.5-6) 1.45 8.73 -114.21 3 7 2 91 292.339 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-bromo-5-fluoro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2S)-N-[(2-bromo-5-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 9.03 -42.99 2 3 1 34 313.194 5 ↓
Hi High (pH 8-9.5) 2.41 7.74 -6.49 1 3 0 30 312.186 5 ↓
Lo Low (pH 4.5-6) 2.41 9.55 -101.52 3 3 2 36 314.202 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-bromo-5-fluoro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2R)-N-[(2-bromo-5-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 8.78 -44.07 2 3 1 34 313.194 5 ↓
Hi High (pH 8-9.5) 2.41 7.78 -6.56 1 3 0 30 312.186 5 ↓
Lo Low (pH 4.5-6) 2.41 9.28 -101.29 3 3 2 36 314.202 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-chloro-4-fluoro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2S)-N-[(2-chloro-4-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.28 8.93 -45.13 2 3 1 34 268.743 5 ↓
Hi High (pH 8-9.5) 2.28 7.66 -6.48 1 3 0 30 267.735 5 ↓
Lo Low (pH 4.5-6) 2.28 9.45 -105.23 3 3 2 36 269.751 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-chloro-4-fluoro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2R)-N-[(2-chloro-4-fluoro-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.28 8.67 -47.86 2 3 1 34 268.743 5 ↓
Hi High (pH 8-9.5) 2.28 7.72 -8.34 1 3 0 30 267.735 5 ↓
Lo Low (pH 4.5-6) 2.28 9.18 -104.33 3 3 2 36 269.751 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-[[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzonitrile 4-fluoro-3-[[[(1S)-2-imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.36 8.86 -51.96 2 4 1 58 259.308 5 ↓
Hi High (pH 8-9.5) 1.36 7.6 -9.66 1 4 0 54 258.3 5 ↓
Lo Low (pH 4.5-6) 1.36 9.37 -109.35 3 4 2 59 260.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-[[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzonitrile 4-fluoro-3-[[[(1R)-2-imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.36 8.58 -50.77 2 4 1 58 259.308 5 ↓
Hi High (pH 8-9.5) 1.36 7.66 -10.05 1 4 0 54 258.3 5 ↓
Lo Low (pH 4.5-6) 1.36 9.1 -111.65 3 4 2 59 260.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-bromo-4-fluoro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2S)-N-[(2-bromo-4-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 9.03 -44.58 2 3 1 34 313.194 5 ↓
Hi High (pH 8-9.5) 2.41 7.74 -6.46 1 3 0 30 312.186 5 ↓
Lo Low (pH 4.5-6) 2.41 9.55 -104.82 3 3 2 36 314.202 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-bromo-4-fluoro-phenyl)methyl]-1-imidazol-1-yl-propan-2-amine (2R)-N-[(2-bromo-4-fluoro-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 8.77 -47.22 2 3 1 34 313.194 5 ↓
Hi High (pH 8-9.5) 2.41 7.78 -7.92 1 3 0 30 312.186 5 ↓
Lo Low (pH 4.5-6) 2.41 9.28 -103.56 3 3 2 36 314.202 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 2-[[[(1S)-2-imidazol-1-yl-1-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.32 -36.12 4 5 1 78 259.333 6 ↓
Hi High (pH 8-9.5) 0.28 4.2 -10.24 3 5 0 73 258.325 6 ↓
Lo Low (pH 4.5-6) 0.28 5.84 -92.67 5 5 2 79 260.341 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 2-[[[(1R)-2-imidazol-1-yl-1-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.06 -39.06 4 5 1 78 259.333 6 ↓
Hi High (pH 8-9.5) 0.28 4.12 -9.49 3 5 0 73 258.325 6 ↓
Lo Low (pH 4.5-6) 0.28 5.58 -91.83 5 5 2 79 260.341 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 3-fluoro-4-[[[(1S)-2-imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.42 5.22 -52.23 4 5 1 78 277.323 6 ↓
Hi High (pH 8-9.5) 0.42 3.97 -11.65 3 5 0 73 276.315 6 ↓
Lo Low (pH 4.5-6) 0.42 5.73 -111.52 5 5 2 79 278.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 3-fluoro-4-[[[(1R)-2-imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.42 4.95 -53.3 4 5 1 78 277.323 6 ↓
Hi High (pH 8-9.5) 0.42 4.03 -13.21 3 5 0 73 276.315 6 ↓
Lo Low (pH 4.5-6) 0.42 5.46 -112.69 5 5 2 79 278.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-[[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 4-fluoro-3-[[[(1S)-2-imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.42 5.25 -47.81 4 5 1 78 277.323 6 ↓
Hi High (pH 8-9.5) 0.42 3.99 -13.28 3 5 0 73 276.315 6 ↓
Lo Low (pH 4.5-6) 0.42 5.76 -103.88 5 5 2 79 278.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-[[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]methyl]benzamide 4-fluoro-3-[[[(1R)-2-imidazol-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.42 4.97 -48.01 4 5 1 78 277.323 6 ↓
Hi High (pH 8-9.5) 0.42 4.05 -14.78 3 5 0 73 276.315 6 ↓
Lo Low (pH 4.5-6) 0.42 5.49 -105.1 5 5 2 79 278.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-imidazol-1-yl-N-[(4-methoxy-3-nitro-phenyl)methyl]propan-2-amine (2S)-1-imidazol-1-yl-N-[(4-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.45 9.2 -60.79 2 7 1 89 291.331 7 ↓
Hi High (pH 8-9.5) 1.45 7.95 -13.45 1 7 0 85 290.323 7 ↓
Lo Low (pH 4.5-6) 1.45 9.71 -124.53 3 7 2 91 292.339 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-imidazol-1-yl-N-[(4-methoxy-3-nitro-phenyl)methyl]propan-2-amine (2R)-1-imidazol-1-yl-N-[(4-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.45 8.93 -64.55 2 7 1 89 291.331 7 ↓
Hi High (pH 8-9.5) 1.45 8.01 -18.42 1 7 0 85 290.323 7 ↓
Lo Low (pH 4.5-6) 1.45 9.45 -123.89 3 7 2 91 292.339 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-2-(2-methylimidazol-1-yl)ethanamine N-[[2-(aminomethyl)phenyl]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.65 7.49 -94.1 4 4 2 50 260.385 6 ↓
Hi High (pH 8-9.5) 0.65 7.57 -42.71 3 4 1 48 259.377 6 ↓
Hi High (pH 8-9.5) 0.65 7.02 -50.47 3 4 1 49 259.377 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methylimidazol-1-yl)-N-[(1S)-1-phenylethyl]ethanamine 2-(2-methylimidazol-1-yl)-N-[(1S…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.83 8.25 -51.91 2 3 1 34 230.335 5 ↓
Hi High (pH 8-9.5) 1.83 7.16 -7.45 1 3 0 30 229.327 5 ↓
Mid Mid (pH 6-8) 1.83 8.72 -102.15 3 3 2 36 231.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methylimidazol-1-yl)-N-[(1R)-1-phenylethyl]ethanamine 2-(2-methylimidazol-1-yl)-N-[(1R…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.83 8.26 -51.97 2 3 1 34 230.335 5 ↓
Hi High (pH 8-9.5) 1.83 7.13 -6.84 1 3 0 30 229.327 5 ↓
Mid Mid (pH 6-8) 1.83 8.73 -102.44 3 3 2 36 231.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(2-methylimidazol-1-yl)ethanamine N-benzyl-2-(2-methylimidazol-1-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.27 7.64 -53.51 2 3 1 34 216.308 5 ↓
Hi High (pH 8-9.5) 1.27 6.28 -7.17 1 3 0 30 215.3 5 ↓
Mid Mid (pH 6-8) 1.27 8.11 -103.07 3 3 2 36 217.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine N-[(2-methoxyphenyl)methyl]-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.27 7 -48.92 2 4 1 44 246.334 6 ↓
Hi High (pH 8-9.5) 1.27 5.62 -8.44 1 4 0 39 245.326 6 ↓
Mid Mid (pH 6-8) 1.27 7.47 -97.47 3 4 2 45 247.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine N-[(4-methoxyphenyl)methyl]-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.32 6.94 -56.92 2 4 1 44 246.334 6 ↓
Mid Mid (pH 6-8) 1.32 7.41 -106.9 3 4 2 45 247.342 6 ↓

Parameters Provided:

ring.id = 67874
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 = 67874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67874&filter.purchasability=annotated

Embed Link to Results