UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20891735
20891735
21712114
21712114
21712147
21712147

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Popular Name: acetonyl acetonyl

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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) 4.47 12.93 -17.27 0 6 0 75 431.488 7 ↓

Analogs

25424241
25424241
25424246
25424246

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Popular Name: acetonyl acetonyl

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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) 4.88 13.03 -15.44 0 5 0 66 401.462 6 ↓

Analogs

21712147
21712147
20891676
20891676

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Popular Name: acetonyl acetonyl

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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) 4.46 12.9 -18.52 0 7 0 84 461.514 8 ↓

Analogs

21712136
21712136
16222634
16222634

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Popular Name: acetonyl acetonyl

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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) 4.79 14.37 -17.36 0 7 0 102 416.433 6 ↓

Analogs

20894077
20894077
20894502
20894502
20894505
20894505

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Popular Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] [(1S)-2-amino-1-methyl-2-oxo-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) 4.02 9.8 -21.18 2 7 0 101 446.503 7 ↓

Analogs

20894502
20894502
20894505
20894505
20894074
20894074

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Popular Name: [(1R)-2-amino-1-methyl-2-oxo-ethyl] [(1R)-2-amino-1-methyl-2-oxo-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) 4.02 9.76 -21.49 2 7 0 101 446.503 7 ↓

Analogs

20894293
20894293
13525249
13525249
13525253
13525253

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Popular Name: [(1R)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl] [(1R)-1-methyl-2-(methylcarbamoy…

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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) 4.34 12.5 -27.62 2 10 0 143 488.5 6 ↓

Analogs

20894290
20894290
13525249
13525249

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Popular Name: [(1S)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl] [(1S)-1-methyl-2-(methylcarbamoy…

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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) 4.34 12.5 -27.49 2 10 0 143 488.5 6 ↓

Analogs

20894299
20894299

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Popular Name: [(1R)-2-amino-1-methyl-2-oxo-ethyl] [(1R)-2-amino-1-methyl-2-oxo-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) 4.31 11.17 -23.13 2 8 0 128 431.448 6 ↓

Analogs

20894296
20894296

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Popular Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] [(1S)-2-amino-1-methyl-2-oxo-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) 4.31 11.2 -22.56 2 8 0 128 431.448 6 ↓

Analogs

20894505
20894505
20894074
20894074
20894077
20894077

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Popular Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] [(1S)-2-amino-1-methyl-2-oxo-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) 4.01 9.74 -21.88 2 8 0 110 476.529 8 ↓

Analogs

20894074
20894074
20894077
20894077
20894502
20894502

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Popular Name: [(1R)-2-amino-1-methyl-2-oxo-ethyl] [(1R)-2-amino-1-methyl-2-oxo-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) 4.01 9.7 -22.13 2 8 0 110 476.529 8 ↓

Analogs

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Popular Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] [2-(1-ethylpropylamino)-2-oxo-et…

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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) 6.13 14.43 -14.36 1 5 0 68 442.559 8 ↓

Analogs

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Popular Name: (4E)-4-[[4-(difluoromethoxy)-3,5-dimethoxy-phenyl]methylene]-2,3-dihydro-1H-acridine-9-carboxylic (4E)-4-[[4-(difluoromethoxy)-3,5…

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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) 5.21 10.56 -60.93 0 6 -1 81 440.422 6 ↓

Analogs

15979503
15979503
9539477
9539477

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Popular Name: (2R,4E)-4-[[4-(difluoromethoxy)-3,5-dimethoxy-phenyl]methylene]-2-methyl-2,3-dihydro-1H-acridine-9-c (2R,4E)-4-[[4-(difluoromethoxy)-…

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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) 5.44 11.17 -61.19 0 6 -1 81 454.449 6 ↓

Analogs

15979503
15979503
9539477
9539477

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Popular Name: (2S,4E)-4-[[4-(difluoromethoxy)-3,5-dimethoxy-phenyl]methylene]-2-methyl-2,3-dihydro-1H-acridine-9-c (2S,4E)-4-[[4-(difluoromethoxy)-…

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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) 5.44 11.17 -61.03 0 6 -1 81 454.449 6 ↓

Analogs

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Popular Name: (4E)-N,N-dimethyl-4-[(3-nitrophenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxamide (4E)-N,N-dimethyl-4-[(3-nitrophe…

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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 11.96 -15.12 0 6 0 79 387.439 3 ↓

Analogs

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Popular Name: (4E)-N,N-dimethyl-4-[(4-nitrophenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxamide (4E)-N,N-dimethyl-4-[(4-nitrophe…

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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) 4.38 11.95 -14.27 0 6 0 79 387.439 3 ↓

Analogs

25754834
25754834

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Popular Name: (4E)-4-[(3,4-dimethoxyphenyl)methylene]-N,N-diethyl-2,3-dihydro-1H-acridine-9-carboxamide (4E)-4-[(3,4-dimethoxyphenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.82 12.24 -13.71 0 5 0 52 430.548 6 ↓

Analogs

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Popular Name: (4E)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-4-[(2-chlorophenyl)methylene]-2,3-dihydro-1H-acridine-9-c (4E)-N-[(1S)-2-amino-1-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) 4.72 7.66 -14.91 3 5 0 85 419.912 4 ↓

Analogs

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Popular Name: (4E)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-4-[(2-chlorophenyl)methylene]-2,3-dihydro-1H-acridine-9-c (4E)-N-[(1R)-2-amino-1-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) 4.72 7.66 -15.22 3 5 0 85 419.912 4 ↓

Analogs

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Popular Name: (2S,4E)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbo (2S,4E)-N-[(1S)-2-amino-1-methyl…

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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) 4.50 7.81 -13.5 3 5 0 85 399.494 4 ↓

Analogs

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Popular Name: (2R,4E)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbo (2R,4E)-N-[(1S)-2-amino-1-methyl…

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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) 4.50 7.81 -13.45 3 5 0 85 399.494 4 ↓

Analogs

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Popular Name: (2S,4E)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbo (2S,4E)-N-[(1R)-2-amino-1-methyl…

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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) 4.50 7.81 -13.97 3 5 0 85 399.494 4 ↓

Analogs

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Popular Name: (2R,4E)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbo (2R,4E)-N-[(1R)-2-amino-1-methyl…

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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) 4.50 7.81 -13.55 3 5 0 85 399.494 4 ↓

Analogs

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Popular Name: (2S,4E)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-4-[(4-methoxyphenyl)methylene]-2-methyl-2,3-dihydro-1H (2S,4E)-N-[(1S)-2-amino-1-methyl…

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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) 4.55 7.12 -14.42 3 6 0 94 429.52 5 ↓

Analogs

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Popular Name: (2R,4E)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-4-[(4-methoxyphenyl)methylene]-2-methyl-2,3-dihydro-1H (2R,4E)-N-[(1S)-2-amino-1-methyl…

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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) 4.55 7.12 -14.44 3 6 0 94 429.52 5 ↓

Analogs

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Popular Name: (2S,4E)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-4-[(4-methoxyphenyl)methylene]-2-methyl-2,3-dihydro-1H (2S,4E)-N-[(1R)-2-amino-1-methyl…

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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) 4.55 7.12 -14.78 3 6 0 94 429.52 5 ↓

Analogs

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Popular Name: (2R,4E)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-4-[(4-methoxyphenyl)methylene]-2-methyl-2,3-dihydro-1H (2R,4E)-N-[(1R)-2-amino-1-methyl…

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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) 4.55 7.12 -14.69 3 6 0 94 429.52 5 ↓

Analogs

4550190
4550190
4550191
4550191
4550192
4550192

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Popular Name: 1-carbamoylethyl 1-carbamoylethyl

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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) 4.61 -0.29 -15.3 2 5 0 82 400.478 5 ↓

Analogs

4550191
4550191
4550192
4550192
4550189
4550189

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Popular Name: 1-carbamoylethyl 1-carbamoylethyl

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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) 4.61 -0.34 -15.59 2 5 0 82 400.478 5 ↓

Analogs

4550192
4550192
4550189
4550189
4550190
4550190

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Popular Name: 1-carbamoylethyl 1-carbamoylethyl

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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) 4.61 -0.34 -15.45 2 5 0 82 400.478 5 ↓

Analogs

4550189
4550189
4550190
4550190
4550191
4550191

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Popular Name: 1-carbamoylethyl 1-carbamoylethyl

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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) 4.61 -0.34 -15.63 2 5 0 82 400.478 5 ↓

Analogs

4550202
4550202
25424241
25424241
25424246
25424246

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Popular Name: carbamoylmethyl carbamoylmethyl

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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) 4.30 -0.59 -16.45 2 6 0 91 416.477 6 ↓

Analogs

25424241
25424241
25424246
25424246
4550200
4550200

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Popular Name: carbamoylmethyl carbamoylmethyl

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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) 4.30 -0.59 -16.44 2 6 0 91 416.477 6 ↓

Analogs

4550206
4550206
12563607
12563607
12563610
12563610
25424241
25424241
25424246
25424246

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Popular Name: cyanomethyl cyanomethyl

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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) 5.35 3.3 -12.41 0 5 0 72 398.462 5 ↓

Analogs

12563607
12563607
12563610
12563610
25424241
25424241
25424246
25424246
4550203
4550203

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Popular Name: cyanomethyl cyanomethyl

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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) 5.35 3.3 -12.64 0 5 0 72 398.462 5 ↓

Analogs

25754834
25754834

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Popular Name: (4E)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-4-[(4-methoxyphenyl)methylene]-2,3-dihydro-1H-acridine-9- (4E)-N-[(1S)-2-amino-1-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) 4.32 6.51 -14.64 3 6 0 94 415.493 5 ↓

Analogs

25754834
25754834

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Popular Name: (4E)-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]-4-[(4-methoxyphenyl)methylene]-2,3-dihydro-1H-acridine-9- (4E)-N-[(1R)-2-amino-1-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) 4.32 6.51 -14.97 3 6 0 94 415.493 5 ↓

Analogs

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Popular Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] [2-(2-cyanoethylamino)-2-oxo-ethyl]

Find On: PubMed — Wikipedia — Google

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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) 3.85 13.44 -22.32 1 6 0 92 425.488 7 ↓

Analogs

9246543
9246543
9246546
9246546

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] [2-(2-cyanoethylamino)-2-oxo-ethyl]

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) 4.07 14.04 -21.78 1 6 0 92 439.515 7 ↓

Analogs

9246543
9246543
9246546
9246546

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] [2-(2-cyanoethylamino)-2-oxo-ethyl]

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) 4.07 14.04 -21.89 1 6 0 92 439.515 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyanomethyl cyanomethyl

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) 5.07 13.51 -11.24 0 4 0 63 354.409 4 ↓

Parameters Provided:

ring.id = 76824
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 = 76824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76824&filter.purchasability=annotated

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