UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Hydrazinopyridine 4-Hydrazinopyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 49 More

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
Mid Mid (pH 6-8) -0.11 0.39 -5.16 3 3 0 51 109.132 1 ↓

Analogs

33799774
33799774
33799775
33799775
33799776
33799776

Draw Identity 99% 90% 80% 70%

Popular Name: Piperazine-2-carboxylic acid dihydrochloride Piperazine-2-carboxylic acid dih…

Find On: PubMed — Wikipedia — Google

Vendors

And 60 More

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) -2.83 -1.42 -57.54 3 4 0 69 130.147 1 ↓
Hi High (pH 8-9.5) -2.83 -1.75 -43.99 2 4 -1 64 129.139 1 ↓
Mid Mid (pH 6-8) -2.83 -0.15 -90.67 4 4 1 73 131.155 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Methylaminopiperidine dihydrochloride 3-Methylaminopiperidine dihydroc…

Find On: PubMed — Wikipedia — Google

Vendors

And 18 More

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 1.39 -104.11 4 2 2 33 116.208 1 ↓
Mid Mid (pH 6-8) -0.08 0.15 -35.27 3 2 1 29 115.2 1 ↓
Lo Low (pH 4.5-6) -0.08 0.04 -35.21 3 2 1 29 115.2 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Methylaminopiperidine dihydrochloride 3-Methylaminopiperidine dihydroc…

Find On: PubMed — Wikipedia — Google

Vendors

And 18 More

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 1.39 -104.07 4 2 2 33 116.208 1 ↓
Mid Mid (pH 6-8) -0.08 0.12 -36.88 3 2 1 29 115.2 1 ↓
Lo Low (pH 4.5-6) -0.08 0.04 -34.72 3 2 1 29 115.2 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Imidazol-1-yl-acetic acid Imidazol-1-yl-acetic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-4-hydroxypyridine 2-Chloro-4-hydroxypyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 31 More

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) 0.32 2.46 -9.98 0 2 0 29 129.546 0 ↓
Mid Mid (pH 6-8) 1.19 0.32 -5.55 1 2 0 33 129.546 0 ↓
Mid Mid (pH 6-8) 1.19 2.14 -32.36 0 2 -1 36 128.538 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-1h-pyrazole-3-carbonitrile 4-bromo-1h-pyrazole-3-carbonitrile

Find On: PubMed — Wikipedia — Google

Vendors

And 45 More

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) 1.05 2 -8.31 1 3 0 52 171.985 0 ↓
Ref Reference (pH 7) 1.05 1.85 -4.09 1 3 0 52 171.985 0 ↓
Hi High (pH 8-9.5) 1.05 1.83 -26.78 0 3 -1 51 170.977 0 ↓

Analogs

39295281
39295281

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Chloro-4-hydroxypyrimidine 6-Chloro-4-hydroxypyrimidine

Find On: PubMed — Wikipedia — Google

Vendors

And 27 More

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) 0.94 -0.49 -36.92 0 3 -1 49 129.526 0 ↓
Mid Mid (pH 6-8) 0.48 0.61 -15.3 1 3 0 46 130.534 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine 4,6-Dichloro-1H-pyrazolo[3,4-d]p…

Find On: PubMed — Wikipedia — Google

Vendors

And 15 More

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 2.56 -12.35 1 4 0 54 189.005 0 ↓
Mid Mid (pH 6-8) 1.82 2.5 -4.65 1 4 0 54 189.005 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(Ethylamino)piperidine-4-carboxamide 4-(Ethylamino)piperidine-4-carbo…

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

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) -0.90 -2.57 -48.63 5 4 1 72 172.252 3 ↓
Mid Mid (pH 6-8) -0.90 -2.42 -39.63 5 4 1 72 172.252 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one 3-Bromo-1,5-dihydro-4H-pyrazolo[…

Find On: PubMed — Wikipedia — Google

Vendors

And 22 More

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) 0.86 -0.51 -38.43 1 5 -1 78 214.002 0 ↓
Ref Reference (pH 7) 0.86 -0.57 -36.93 1 5 -1 78 214.002 0 ↓
Mid Mid (pH 6-8) 0.40 1.57 -12.35 2 5 0 74 215.01 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-1H-1,2,4-triazole 3-Bromo-1H-1,2,4-triazole

Find On: PubMed — Wikipedia — Google

Vendors

And 40 More

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) 0.52 2.32 -10.68 1 3 0 42 147.963 0 ↓
Mid Mid (pH 6-8) 0.52 2.07 -32.12 0 3 -1 40 146.955 0 ↓
Mid Mid (pH 6-8) 0.52 2.24 -4.32 1 3 0 42 147.963 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Nitro-1,2,4-triazole 3-Nitro-1,2,4-triazole

Find On: PubMed — Wikipedia — Google

Vendors

And 52 More

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) -0.33 4.62 -30.49 0 6 -1 86 113.056 1 ↓
Mid Mid (pH 6-8) -0.33 4.8 -5.21 1 6 0 87 114.064 1 ↓
Mid Mid (pH 6-8) -0.33 4.8 -12.25 1 6 0 87 114.064 1 ↓

Analogs

33961338
33961338

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Pyrazol-3-amine 1H-Pyrazol-3-amine

Find On: PubMed — Wikipedia — Google

Vendors

And 62 More

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) -0.38 0.35 -32.72 3 3 1 52 84.102 0 ↓
Mid Mid (pH 6-8) -0.07 -0.05 -29.23 4 3 1 56 84.102 0 ↓
Mid Mid (pH 6-8) -0.07 -0.21 -5.35 3 3 0 55 83.094 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-5-fluorobenzimidazole 2-Chloro-5-fluorobenzimidazole

Find On: PubMed — Wikipedia — Google

Vendors

And 17 More

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) 2.57 3.96 -6.31 1 2 0 29 170.574 0 ↓
Ref Reference (pH 7) 2.57 3.96 -4.71 1 2 0 29 170.574 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromo-3-chloro-5-hydroxypyridine 2-Bromo-3-chloro-5-hydroxypyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

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) 2.40 1.97 -17.33 1 2 0 37 208.442 0 ↓
Mid Mid (pH 6-8) 2.40 0.72 -7.53 1 2 0 33 208.442 0 ↓
Mid Mid (pH 6-8) 2.40 1.51 -32.02 0 2 -1 36 207.434 0 ↓

Analogs

34482590
34482590
38343295
38343295
38343296
38343296

Draw Identity 99% 90% 80% 70%

Popular Name: Endo-9-methyl-9-azabicyclo[3,3,1]nonan-3-amine Endo-9-methyl-9-azabicyclo[3,3,1…

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

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) 0.49 3.16 -99.91 4 2 2 32 156.273 0 ↓
Hi High (pH 8-9.5) 0.49 2.84 -31.24 3 2 1 30 155.265 0 ↓
Mid Mid (pH 6-8) 0.49 1.17 -44.65 3 2 1 31 155.265 0 ↓

Analogs

15977263
15977263

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Acetylcyclohexanone 2-Acetylcyclohexanone

Find On: PubMed — Wikipedia — Google

Vendors

And 28 More

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) 1.39 3.44 -39.55 0 2 -1 40 139.174 0 ↓
Ref Reference (pH 7) 1.39 5 -49.19 0 2 -1 40 139.174 0 ↓
Mid Mid (pH 6-8) 0.81 3.41 -7.64 0 2 0 34 140.182 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-Dichloro-5-hydroxypyridine 2,3-Dichloro-5-hydroxypyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

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) 2.27 1.88 -17.87 1 2 0 37 163.991 0 ↓
Mid Mid (pH 6-8) 2.27 0.65 -7.55 1 2 0 33 163.991 0 ↓
Mid Mid (pH 6-8) 2.27 1.45 -31.81 0 2 -1 36 162.983 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Hydroxy-1H-indazole 6-Hydroxy-1H-indazole

Find On: PubMed — Wikipedia — Google

Vendors

And 35 More

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) 1.12 0.34 -6.69 2 3 0 49 134.138 0 ↓
Ref Reference (pH 7) 1.12 1.13 -56.14 1 3 -1 52 133.13 0 ↓
Mid Mid (pH 6-8) 1.12 0.38 -10.98 2 3 0 49 134.138 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Benzothiophen-3(2H)-one 1-Benzothiophen-3(2H)-one

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

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) 2.61 2.98 -5.26 1 1 0 20 150.202 0 ↓
Hi High (pH 8-9.5) 2.61 3.73 -49.12 0 1 -1 23 149.194 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl pipecolinate Ethyl pipecolinate

Find On: PubMed — Wikipedia — Google

Vendors

And 74 More

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Boc-D-Abu-OH DCHA Boc-D-Abu-OH DCHA

Find On: PubMed — Wikipedia — Google

Vendors

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) -0.58 3.53 -33.12 2 5 0 84 203.238 5 ↓
Mid Mid (pH 6-8) -0.58 2.91 -50.21 1 5 -1 82 202.23 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-Acetyl-D-leucine N-Acetyl-D-leucine

Find On: PubMed — Wikipedia — Google

Vendors

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) -0.59 0.67 -55.91 1 4 -1 73 172.204 4 ↓
Lo Low (pH 4.5-6) -0.59 2.14 -42.45 2 4 0 74 173.212 4 ↓

Analogs

21298238
21298238

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-(2-Hydroxymethyl)piperazine 1-Boc-(2-Hydroxymethyl)piperazine

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

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) 0.03 1.15 -46.62 3 5 1 66 217.289 3 ↓
Mid Mid (pH 6-8) 0.03 -0.27 -7.01 2 5 0 62 216.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl Hydrazinoacetate hydrochloride Ethyl Hydrazinoacetate hydrochlo…

Find On: PubMed — Wikipedia — Google

Vendors

And 28 More

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) -1.11 0.57 -38.6 4 4 1 69 119.144 4 ↓
Mid Mid (pH 6-8) -1.11 0.01 -6.02 3 4 0 64 118.136 4 ↓
Mid Mid (pH 6-8) -1.11 -0.17 -46.93 4 4 1 66 119.144 4 ↓

Analogs

25492098
25492098

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-Diamino-6-hydroxypyrimidine 4,5-Diamino-6-hydroxypyrimidine

Find On: PubMed — Wikipedia — Google

Vendors

And 61 More

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) -1.30 -1.76 -11.94 5 5 0 98 126.119 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-rel-1-tert-Butyl 3-ethyl 4-aminopyrrolidine-1,3-dicarboxylate (3R,4S)-rel-1-tert-Butyl 3-ethyl…

Find On: PubMed — Wikipedia — Google

Vendors

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 3.71 -69.06 3 6 0 97 258.318 4 ↓
Mid Mid (pH 6-8) 0.30 3.46 -50.72 2 6 -1 96 257.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 3-ethoxy-3-iminopropanoate hydrochloride Ethyl 3-ethoxy-3-iminopropanoate…

Find On: PubMed — Wikipedia — Google

Vendors

And 47 More

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) 0.56 1.96 -11.51 2 4 0 62 159.185 5 ↓
Ref Reference (pH 7) 0.56 1.27 -5.9 2 4 0 62 159.185 5 ↓

Analogs

12359789
12359789
38220520
38220520
39133935
39133935

Draw Identity 99% 90% 80% 70%

Popular Name: 3-AMINO-5-TERT-BUTYLPYRAZOLE 3-AMINO-5-TERT-BUTYLPYRAZOLE

Find On: PubMed — Wikipedia — Google

Vendors

And 46 More

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) 1.39 2.86 -31.34 3 3 1 52 140.21 1 ↓
Mid Mid (pH 6-8) 1.87 2.4 -25.55 4 3 1 56 140.21 1 ↓
Mid Mid (pH 6-8) 1.87 2.27 -5.09 3 3 0 55 139.202 1 ↓

Analogs

25695618
25695618

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-Dimethyl-1,2-cyclohexanediamine N,N'-Dimethyl-1,2-cyclohexanedia…

Find On: PubMed — Wikipedia — Google

Vendors

And 29 More

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 2.98 -111.38 4 2 2 33 144.262 2 ↓
Hi High (pH 8-9.5) 1.27 1.83 -31.38 3 2 1 29 143.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Iodo-2-methyl-1H-imidazole 5-Iodo-2-methyl-1H-imidazole

Find On: PubMed — Wikipedia — Google

Vendors

And 25 More

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) 1.22 2.9 -6.53 1 2 0 29 208.002 0 ↓
Ref Reference (pH 7) 1.22 2.92 -4.65 1 2 0 29 208.002 0 ↓
Mid Mid (pH 6-8) 1.22 3.31 -31.37 2 2 1 30 209.01 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Triclabendazole Triclabendazole

Find On: PubMed — Wikipedia — Google

Vendors

And 42 More

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) 5.94 8.77 -7.56 1 3 0 38 359.665 3 ↓
Ref Reference (pH 7) 5.94 8.77 -7.17 1 3 0 38 359.665 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Nitroresorcinol 2-Nitroresorcinol

Find On: PubMed — Wikipedia — Google

Vendors

And 15 More

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 0.53 -42.51 1 5 -1 89 154.101 1 ↓
Mid Mid (pH 6-8) 1.36 -0.25 -12.51 2 5 0 86 155.109 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methylthiophene-2-carboxylic acid 5-methylthiophene-2-carboxylic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 59 More

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) 1.63 3.99 -50.09 0 2 -1 40 141.171 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Thiopheneacetic acid 2-Thiopheneacetic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 54 More

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) 1.26 4.06 -45.75 0 2 -1 40 141.171 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Hydroxy-4-methyl-3-nitropyridine 2-Hydroxy-4-methyl-3-nitropyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 48 More

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 3.58 -25.29 1 5 0 79 154.125 1 ↓
Hi High (pH 8-9.5) 1.11 2.45 -43.87 0 5 -1 82 153.117 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Amino-3-nitrophenol 2-Amino-3-nitrophenol

Find On: PubMed — Wikipedia — Google

Vendors

And 44 More

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) 1.06 0.48 -7.66 3 5 0 92 154.125 1 ↓

Analogs

19090245
19090245

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Aminoisonicotinic acid 2-Aminoisonicotinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 69 More

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) 0.38 2.52 -48.16 3 4 0 80 138.126 1 ↓

Analogs

39018989
39018989

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Nitrobiphenyl 4-Nitrobiphenyl

Find On: PubMed — Wikipedia — Google

Vendors

And 27 More

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) 3.69 2.26 -6.75 0 3 0 45 199.209 2 ↓
Hi High (pH 8-9.5) 0.84 4.26 -65.74 7 10 1 158 475.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-1H-pyrazole-3-carboxylic acid 4-nitro-1H-pyrazole-3-carboxylic…

Find On: PubMed — Wikipedia — Google

Vendors

And 59 More

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) 0.02 1.63 -41.97 1 7 -1 115 156.077 2 ↓

Analogs

6382813
6382813

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Hydroxypicolinic acid 5-Hydroxypicolinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

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) 0.29 1.64 -40.47 1 4 -1 77 138.102 1 ↓
Hi High (pH 8-9.5) 0.29 1.24 -100.46 0 4 -2 76 137.094 1 ↓
Hi High (pH 8-9.5) 0.64 2.99 -97.22 9 9 2 152 424.484 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxypicolinic acid 3-hydroxypicolinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 50 More

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) 0.46 2.78 -76.91 1 4 -1 77 138.102 1 ↓
Hi High (pH 8-9.5) 0.46 2.37 -129.91 0 4 -2 76 137.094 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxyisonicotinic acid 3-hydroxyisonicotinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 50 More

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) 0.57 2.79 -84.29 1 4 -1 77 138.102 1 ↓

Analogs

34553172
34553172

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Fluoro-2-nitroaniline 4-Fluoro-2-nitroaniline

Find On: PubMed — Wikipedia — Google

Vendors

And 59 More

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) 1.47 3.3 -7.1 2 4 0 72 156.116 1 ↓

Analogs

34555027
34555027

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-5-nitroaniline 2-fluoro-5-nitroaniline

Find On: PubMed — Wikipedia — Google

Vendors

And 49 More

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) 1.47 3.13 -5.23 2 4 0 72 156.116 1 ↓

Analogs

32134505
32134505

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Methylpyridine-2-carboxylic acid 4-Methylpyridine-2-carboxylic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 36 More

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) 1.13 2.98 -55.26 0 3 -1 53 136.13 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Methylnicotinic acid 4-Methylnicotinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 79 More

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 3.85 -45.53 0 3 -1 53 136.13 1 ↓
Lo Low (pH 4.5-6) 0.65 4.3 -45.37 1 3 0 54 137.138 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-nitroaniline 5-chloro-2-nitroaniline

Find On: PubMed — Wikipedia — Google

Vendors

And 51 More

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) 1.99 3.75 -4.85 2 4 0 72 172.571 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Chloro-2-methyl-3-nitropyridine 6-Chloro-2-methyl-3-nitropyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 52 More

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) 2.07 0.68 -4.75 0 4 0 59 172.571 1 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = synergybb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'synergybb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=synergybb&filter.purchasability=purchasable

Embed Link to Results