UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

967721
967721

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Popular Name: 4-Chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)-1H-pyrazole-5-carboxamide 4-Chloro-3-ethyl-1-methyl-N-(4-(…

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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 9.63 -9.97 1 5 0 56 383.879 6 ↓

Analogs

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Popular Name: 2-Chloro-5-chloromethylthiazole 2-Chloro-5-chloromethylthiazole

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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 -0.73 -4.26 0 1 0 13 168.048 1 ↓

Analogs

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Popular Name: 4-tert-Butylbenzyl chloride 4-tert-Butylbenzyl chloride

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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) 4.22 8.1 -2.27 0 0 0 0 182.694 2 ↓

Analogs

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Popular Name: Orcinol Orcinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50185-2-O Staphylococcus Aureus (cluster #2 Of 4), Other Other 4030 0.84 Functional ≤ 10μM
Z50186-1-O Staphylococcus Epidermidis (cluster #1 Of 2), Other Other 4030 0.84 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50185 Z50185 Staphylococcus Aureus 4030 0.84 Functional ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 4030 0.84 Functional ≤ 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) 1.36 -0.54 -5.48 2 2 0 40 124.139 0 ↓
Hi High (pH 8-9.5) 0.87 2.41 -47.04 0 2 -1 40 123.131 0 ↓

Analogs

726069
726069
3178432
3178432

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Popular Name: 2,5-Diphenyloxazole 2,5-Diphenyloxazole

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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) 4.06 0.09 -7.4 0 2 0 26 221.259 2 ↓

Analogs

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Popular Name: 3-Hydroxypropionitrile 3-Hydroxypropionitrile

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.86 -0.71 -6.36 1 2 0 44 71.079 1 ↓

Analogs

1722767
1722767
2026895
2026895
1591857
1591857
1675345
1675345

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Popular Name: Tetrabutylammonium bromide Tetrabutylammonium bromide

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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) 2.12 12.53 -28.85 0 1 1 0 242.471 12 ↓

Analogs

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Popular Name: (R)-(-)-5,5',6,6',7,7',8,8'-octahydro-3,3'-di-t-butyl-1,1'-bi-2-naphthol, dipotassium salt (R)-(-)-5,5',6,6',7,7',8,8'-octa…

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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) 8.79 1.03 -5.05 2 2 0 40 406.61 3 ↓

Analogs

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Popular Name: 3,3'-Dibromo-5,5',6,6',7,7',8,8'-octahydro-1,1'-bi-2-naphthol 3,3'-Dibromo-5,5',6,6',7,7',8,8'…

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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) 6.99 -3.55 -6.27 2 2 0 40 452.186 1 ↓

Analogs

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Popular Name: (R)-(-)-6,6'-Dibromo-1,1'-bi-2-naphthol (R)-(-)-6,6'-Dibromo-1,1'-bi-2-n…

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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) 7.09 -3.22 -6.57 2 2 0 40 444.122 1 ↓

Analogs

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Popular Name: (R)-2,2'-Bis(methoxymethoxy)-1,1'-binaphthalene (R)-2,2'-Bis(methoxymethoxy)-1,1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.01 1.81 -10.59 0 4 0 36 374.436 7 ↓

Analogs

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Popular Name: (S)-5,5',6,6',7,7',8,8'-Octahydro-[1,1'-binaphthalene]-2,2'-diol (S)-5,5',6,6',7,7',8,8'-Octahydr…

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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) 5.52 -2.18 -5.92 2 2 0 40 294.394 1 ↓

Analogs

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Popular Name: (S)-3,3'-DIBROMO-1,1'-BI-2-NAPHTHOL (S)-3,3'-DIBROMO-1,1'-BI-2-NAPHTHOL

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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) 6.99 -3.05 -7.94 2 2 0 40 444.122 1 ↓

Analogs

26545027
26545027
1648385
1648385

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Popular Name: 2,2,6,6-Tetramethyloctane-3,5-dione 2,2,6,6-Tetramethyloctane-3,5-dione

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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 8.35 -13.15 0 2 0 34 198.306 5 ↓

Analogs

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Popular Name: 5,5-Dimethylhexane-2,4-dione 5,5-Dimethylhexane-2,4-dione

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 6.08 -13.8 0 2 0 34 142.198 3 ↓

Analogs

38233916
38233916

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Popular Name: 2-Acetylcyclohexanone 2-Acetylcyclohexanone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 4.47 -9.85 0 2 0 34 140.182 1 ↓

Analogs

5743107
5743107
34599464
34599464
39244189
39244189
39347472
39347472
43214839
43214839

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Popular Name: Methyl 2-oxocyclohexanecarboxylate Methyl 2-oxocyclohexanecarboxylate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 5.17 -8.97 0 3 0 43 156.181 2 ↓

Analogs

5743107
5743107
34599464
34599464
39244189
39244189
39347472
39347472
43214839
43214839

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Popular Name: Methyl 2-oxocyclohexanecarboxylate Methyl 2-oxocyclohexanecarboxylate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 5.18 -8.6 0 3 0 43 156.181 2 ↓

Analogs

1561951
1561951

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Popular Name: Ethyl 2-oxocyclopentanecarboxylate Ethyl 2-oxocyclopentanecarboxylate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 4.81 -6.95 0 3 0 43 156.181 3 ↓

Analogs

1561951
1561951

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Popular Name: Ethyl 2-oxocyclopentanecarboxylate Ethyl 2-oxocyclopentanecarboxylate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 4.81 -6.96 0 3 0 43 156.181 3 ↓

Analogs

39259235
39259235
39259236
39259236

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Popular Name: 2-Isobutyrylcyclohexanone 2-Isobutyrylcyclohexanone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 5.9 -9.49 0 2 0 34 168.236 2 ↓

Analogs

39259235
39259235
39259236
39259236

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Popular Name: 2-Isobutyrylcyclohexanone 2-Isobutyrylcyclohexanone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 5.89 -8.66 0 2 0 34 168.236 2 ↓

Analogs

2539295
2539295

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Popular Name: (+)-4,5-BIS[HYDROXY(DIPHENYL)METHYL]-2,2-DIMETHYL-1,3-DIOXOLANE (+)-4,5-BIS[HYDROXY(DIPHENYL)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) 4.90 11.59 -5.03 2 4 0 59 466.577 6 ↓

Analogs

6569118
6569118

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Popular Name: (-)-Taddol (-)-Taddol

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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) 4.90 13.24 -6.68 2 4 0 59 466.577 6 ↓

Analogs

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Popular Name: 2,6-Bis[1-(2,6-di-i-propylphenylimino)ethyl]pyridine 2,6-Bis[1-(2,6-di-i-propylphenyl…

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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) 8.57 18.51 -4.74 0 3 0 38 481.728 8 ↓
Ref Reference (pH 7) 8.57 16.73 -6.91 0 3 0 38 481.728 8 ↓
Ref Reference (pH 7) 8.57 17.45 -5.24 0 3 0 38 481.728 8 ↓

Analogs

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Popular Name: 2,3-Bis(2,6-diisopropylphenylimino)butane 2,3-Bis(2,6-diisopropylphenylimi…

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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) 8.26 16.38 -3.35 0 2 0 25 404.642 7 ↓

Analogs

163280
163280
163282
163282
1081225
1081225
12958147
12958147
12958151
12958151

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Popular Name: Bis((3aS,8aR)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl)methane Bis((3aS,8aR)-8,8a-dihydro-3aH-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 5.38 -9.69 0 4 0 43 330.387 2 ↓
Mid Mid (pH 6-8) 3.07 6.96 -27.6 2 4 1 44 331.395 1 ↓

Analogs

6425767
6425767

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Popular Name: (S,S)-(-)-2,2'-Isopropylidenebis(4-tert-butyl-2-oxazoline) (S,S)-(-)-2,2'-Isopropylidenebis…

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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) 4.39 -3.29 -4.63 0 4 0 43 294.439 4 ↓

Analogs

386428
386428
386431
386431
12401704
12401704
39351705
39351705
39351707
39351707

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Popular Name: (S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine (S,S)-2,6-Bis(4-isopropyl-2-oxaz…

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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) 2.54 1.01 -9.04 0 5 0 56 301.39 4 ↓
Mid Mid (pH 6-8) 2.54 2.36 -34.03 1 5 1 58 302.398 4 ↓
Lo Low (pH 4.5-6) 2.54 3.67 -79.91 2 5 2 59 303.406 4 ↓

Analogs

2387277
2387277

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Popular Name: 2,6-Bis[(4S)-phenyl-2-(oxazolin-2-yl)]pyridine 2,6-Bis[(4S)-phenyl-2-(oxazolin-…

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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) 3.48 -6.56 -11.01 0 5 0 56 369.424 4 ↓

Analogs

2387275
2387275

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Popular Name: 2,6-Bis[(4R)-phenyl-2-(oxazolin-2-yl)]pyridine 2,6-Bis[(4R)-phenyl-2-(oxazolin-…

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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) 3.48 -6.6 -11.01 0 5 0 56 369.424 4 ↓

Analogs

39431
39431
12401159
12401159

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Popular Name: (4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole) (4S,4'S)-2,2'-(Propane-2,2-diyl)…

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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) 4.17 -4.81 -7.33 0 4 0 43 334.419 4 ↓

Analogs

12401159
12401159
39428
39428

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Popular Name: (R,R)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline) (R,R)-2,2'-Isopropylidenebis(4-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.17 -4.79 -7.32 0 4 0 43 334.419 4 ↓

Analogs

43199392
43199392
43199393
43199393

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Popular Name: 2,6-Bis((3aR,8aS)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl)pyridine 2,6-Bis((3aR,8aS)-8,8a-dihydro-3…

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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) 3.44 4.38 -11.44 0 5 0 56 393.446 2 ↓
Lo Low (pH 4.5-6) 3.44 7.45 -87.97 2 5 2 59 395.462 2 ↓

Analogs

43199392
43199392
43199393
43199393

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-Bis((3aS,8aR)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl)pyridine 2,6-Bis((3aS,8aR)-8,8a-dihydro-3…

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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) 3.44 4.39 -11.46 0 5 0 56 393.446 2 ↓
Mid Mid (pH 6-8) 3.44 5.96 -39.73 1 5 1 58 394.454 2 ↓
Lo Low (pH 4.5-6) 3.44 7.45 -88.03 2 5 2 59 395.462 2 ↓

Analogs

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Popular Name: 2,2':6',2''-Terpyridine 2,2':6',2''-Terpyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-4-O SK-MEL-2 (Melanoma Cells) (cluster #4 Of 4), Other Other 180 0.52 Functional ≤ 10μM
Z80493-6-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #6 Of 6), Other Other 80 0.55 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 250 0.51 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 360 0.50 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 230 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 125 0.54 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 250 0.51 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 230 0.52 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 180 0.52 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 80 0.55 Functional ≤ 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) 2.19 6.98 -9.07 0 3 0 39 233.274 2 ↓

Analogs

32270058
32270058
34000093
34000093
34576939
34576939

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Popular Name: 4,4'-Dimethyl-2,2'-bipyridyl 4,4'-Dimethyl-2,2'-bipyridyl

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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) 2.24 0.79 -7.32 0 2 0 26 184.242 1 ↓

Analogs

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Popular Name: 2,2'-BIPYRIDINE 2,2'-BIPYRIDINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-12-O Plasmodium Falciparum (cluster #12 Of 22), Other Other 10000 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.58 Functional ≤ 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) 1.44 4.87 -7.26 0 2 0 26 156.188 1 ↓

Analogs

2584041
2584041

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Popular Name: N,N'-((1S,2S)-Cyclohexane-1,2-diyl)dipicolinamide N,N'-((1S,2S)-Cyclohexane-1,2-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 4.46 -11.74 2 6 0 84 324.384 4 ↓

Analogs

2584040
2584040

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Popular Name: (1R,2R)-(-)-1,2-Bis[(2-pyridinylcarbonyl)amino]cyclohexane (1R,2R)-(-)-1,2-Bis[(2-pyridinyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 4.45 -11.71 2 6 0 84 324.384 4 ↓

Analogs

16921937
16921937
2379590
2379590

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Popular Name: (S,S)-N,N'-Bis(trifluoroMethanesulfonyl)-1,2-diphenylethylenediaMine (S,S)-N,N'-Bis(trifluoroMethanes…

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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) 8.89 -5.14 -13.64 2 6 0 92 476.42 9 ↓

Analogs

2379592
2379592
16921937
16921937

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Popular Name: (R,R)-N,N'-Bis(trifluoroMethanesulfonyl)-1,2-diphenylethylenediaMine (R,R)-N,N'-Bis(trifluoroMethanes…

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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) 8.89 -5.28 -9.46 2 6 0 92 476.42 9 ↓

Analogs

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Popular Name: 1,3-Dimesitylimidazolidin-1-ium chloride 1,3-Dimesitylimidazolidin-1-ium …

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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) 6.02 -0.6 -4.08 0 2 0 6 308.469 2 ↓

Analogs

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Popular Name: 1,3-Diisopropylimidazolium chloride 1,3-Diisopropylimidazolium chloride

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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) -2.00 3.96 -25.18 0 2 1 9 153.249 2 ↓

Analogs

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Popular Name: 1,3-di-tert-Butyl-1H-imidazol-3-ium chloride 1,3-di-tert-Butyl-1H-imidazol-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.11 9.24 -22.81 0 2 1 9 181.303 2 ↓

Analogs

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Popular Name: 1,3-Bis(4-chlorophenyl)-1H-imidazol-3-ium chloride 1,3-Bis(4-chlorophenyl)-1H-imida…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 13.1 -34.36 0 2 1 9 290.173 2 ↓

Analogs

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Popular Name: 1,3-Bis(2,4,6-trimethylphenyl)imidazolium chloride 1,3-Bis(2,4,6-trimethylphenyl)im…

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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) 2.32 5.8 -22.78 0 2 1 8 305.445 2 ↓

Analogs

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Popular Name: 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate 1,3-Bis(2,4,6-trimethylphenyl)-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 6.28 -24.48 0 2 1 6 307.461 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium chloride 1,3-Bis(2,6-diisopropylphenyl)-4…

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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) 3.44 8.21 -23.39 0 2 1 6 391.623 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride 1,3-Bis(2,6-diisopropylphenyl)im…

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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) 3.88 7.57 -21.32 0 2 1 8 389.607 6 ↓

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