UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34428300
34428300
34473291
34473291

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-3-Hydroxypyrrolidine 1-Boc-3-Hydroxypyrrolidine

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) 0.87 1.31 -7.04 1 4 0 50 187.239 2 ↓

Analogs

2577467
2577467
34428300
34428300
34473283
34473283
34473284
34473284

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-3-hydroxymethylpyrrolidine 1-Boc-3-hydroxymethylpyrrolidine

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 1.94 -8.81 1 4 0 50 201.266 3 ↓

Analogs

2577467
2577467
34428300
34428300
34473283
34473283
34473284
34473284

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-3-hydroxymethylpyrrolidine 1-Boc-3-hydroxymethylpyrrolidine

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 1.94 -9.1 1 4 0 50 201.266 3 ↓

Analogs

36458306
36458306

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 1-Boc-3-pyrrolidinecarboxylate Ethyl 1-Boc-3-pyrrolidinecarboxy…

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) 2.12 1.88 -8.98 0 5 0 55 243.303 5 ↓

Analogs

36458306
36458306

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 1-Boc-3-pyrrolidinecarboxylate Ethyl 1-Boc-3-pyrrolidinecarboxy…

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) 2.12 1.88 -8.93 0 5 0 55 243.303 5 ↓

Analogs

2577464
2577464
34422908
34422908
34422910
34422910

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-pyrrolidine-3-carboxylic acid 1-Boc-pyrrolidine-3-carboxylic acid

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) 1.13 4.3 -48.32 0 5 -1 70 214.241 3 ↓

Analogs

2577464
2577464
34422908
34422908
34422910
34422910

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-pyrrolidine-3-carboxylic acid 1-Boc-pyrrolidine-3-carboxylic acid

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) 1.13 4.28 -46.63 0 5 -1 70 214.241 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Hydrazinocarbonyl-pyrrolidine-1-carboxylic acid tert-butyl ester 3-Hydrazinocarbonyl-pyrrolidine-…

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) -0.46 1.44 -10.76 3 6 0 85 229.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Hydrazinocarbonyl-pyrrolidine-1-carboxylic acid tert-butyl ester 3-Hydrazinocarbonyl-pyrrolidine-…

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) -0.46 1.44 -12.74 3 6 0 85 229.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-3-Carbamoylpyrrolidine 1-Boc-3-Carbamoylpyrrolidine

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) 0.61 1.32 -11.35 2 5 0 73 214.265 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Boc-3-Carbamoylpyrrolidine 1-Boc-3-Carbamoylpyrrolidine

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) 0.61 1.3 -9.95 2 5 0 73 214.265 3 ↓

Analogs

44240201
44240201
44240204
44240204
44240207
44240207
44240210
44240210
44240213
44240213

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester 3-Thiocarbamoyl-pyrrolidine-1-ca…

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) 0.80 3.63 -10.04 2 4 0 56 230.333 3 ↓

Analogs

44240201
44240201
44240204
44240204
44240207
44240207
44240210
44240210
44240213
44240213

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester 3-Thiocarbamoyl-pyrrolidine-1-ca…

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) 0.80 3.61 -10.39 2 4 0 56 230.333 3 ↓

Analogs

2528531
2528531

Draw Identity 99% 90% 80% 70%

Popular Name: 1-BOC-3-METHANESULFONYLOXYPYRROLIDINE 1-BOC-3-METHANESULFONYLOXYPYRROL…

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) 0.86 -3.82 -18.47 0 6 0 72 265.331 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Aminonicotinaldehyde 4-Aminonicotinaldehyde

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) -0.10 0.95 -36.38 3 3 1 57 123.135 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-3-iodopyridine 2-Chloro-3-iodopyridine

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) 2.75 -0.66 -4.87 0 1 0 13 239.443 0 ↓

Analogs

34349067
34349067

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-formyl-2-pyridinyl)-2,2-dimethylpropanamide N-(3-formyl-2-pyridinyl)-2,2-dim…

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) 1.66 4.97 -12.84 1 4 0 59 206.245 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 2-bromoisonicotinate Methyl 2-bromoisonicotinate

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) 1.97 3.9 -6.55 0 3 0 39 216.034 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Hydroxy-5-iodopyridine 2-Hydroxy-5-iodopyridine

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 2.49 -7.75 1 2 0 33 220.997 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-4-iodopyridine 2-Chloro-4-iodopyridine

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) 2.75 -0.7 -3.11 0 1 0 13 239.443 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromoisonicotinamide 2-Bromoisonicotinamide

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) 0.62 0.01 -7.87 2 3 0 56 201.023 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-5-iodopyridine 2-Chloro-5-iodopyridine

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) 2.97 -0.71 -2.92 0 1 0 13 239.443 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,2-Dimethyl-propionylamino)-isonicotinamide 2-(2,2-Dimethyl-propionylamino)-…

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) 0.69 1.88 -14.86 3 5 0 85 221.26 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester 2-(2,2-Dimethyl-propionylamino)-…

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) 2.04 1.91 -11.69 1 5 0 68 236.271 4 ↓

Analogs

5856552
5856552
39119582
39119582

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-Hydrazinocarbonyl-pyridin-2-yl)-2,2-dimethyl-propionamide N-(4-Hydrazinocarbonyl-pyridin-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) 0.25 1.97 -15.67 4 6 0 97 236.275 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloropyridine-5-carboxaldehyde 2-Chloropyridine-5-carboxaldehyde

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) 1.51 2.88 -7.29 0 2 0 30 141.557 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloroisonicotinaldehyde 2-Chloroisonicotinaldehyde

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) 1.46 2.89 -9.91 0 2 0 30 141.557 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-3-formylpyridine 2-Chloro-3-formylpyridine

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) 1.46 2.91 -11.46 0 2 0 30 141.557 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-4-iodo-nicotinic acid methyl ester 2-Chloro-4-iodo-nicotinic acid m…

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) 2.51 0.29 -7.45 0 3 0 39 297.479 2 ↓

Analogs

34481710
34481710

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(6-Chloro-pyridin-3-yl)-acrylic acid ethyl ester 3-(6-Chloro-pyridin-3-yl)-acryli…

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) 2.51 1.55 -7.26 0 3 0 39 211.648 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Aminoisonicotinaldehyde 3-Aminoisonicotinaldehyde

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) 0.07 0.43 -8.5 2 3 0 56 122.127 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl 4-chloropyridine-2-carboxylate Methyl 4-chloropyridine-2-carbox…

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 3.85 -6.57 0 3 0 39 171.583 2 ↓

Analogs

34346885
34346885

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methoxypyridine-3-carbaldehyde 2-Methoxypyridine-3-carbaldehyde

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) 0.84 2.25 -11.49 0 3 0 39 137.138 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-Chloro-pyridin-3-yl)-acrylic acid ethyl ester 3-(2-Chloro-pyridin-3-yl)-acryli…

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) 2.45 1.6 -9.46 0 3 0 39 211.648 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Iodo-2-methoxypyridine 3-Iodo-2-methoxypyridine

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) 2.13 -1.25 -4.74 0 2 0 22 235.024 1 ↓
Lo Low (pH 4.5-6) 2.13 -0.68 -33.05 1 2 1 23 236.032 1 ↓

Analogs

40174195
40174195

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,2-Dimethyl-propionylamino)-nicotinic acid 2-(2,2-Dimethyl-propionylamino)-…

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) 1.44 4.99 -47.78 1 5 -1 82 221.236 3 ↓

Analogs

39126143
39126143

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-Hydroxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide N-(4-Hydroxymethyl-pyridin-2-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) 1.21 2.43 -13.7 2 4 0 62 208.261 3 ↓
Lo Low (pH 4.5-6) 1.21 2.18 -27.58 3 4 1 63 209.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-Methoxy-pyridin-2-yl)-carbamic acid tert-butyl ester (4-Methoxy-pyridin-2-yl)-carbami…

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) 1.94 3.76 -9.19 1 5 0 60 224.26 4 ↓
Mid Mid (pH 6-8) 1.94 3.43 -25.27 2 5 1 62 225.268 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester (4-Chloro-pyridin-2-yl)-carbamic…

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) 2.56 0.04 -7.66 1 4 0 51 228.679 3 ↓

Analogs

1296730
1296730
32197315
32197315

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methyl-[1,8]naphthyridine 2-Methyl-[1,8]naphthyridine

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) 1.40 4.54 -12.21 0 2 0 26 144.177 0 ↓
Lo Low (pH 4.5-6) 1.40 4.84 -30.94 1 2 1 27 145.185 0 ↓
Lo Low (pH 4.5-6) 1.40 4.81 -28.07 1 2 1 27 145.185 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Oxo-1,2-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl ester 2-Oxo-1,2-dihydro-[1,8]naphthyri…

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) 1.61 3.27 -61.61 0 5 -1 75 217.204 3 ↓
Lo Low (pH 4.5-6) 1.15 5.43 -49.93 2 5 1 73 219.22 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-2-methoxynicotinaldehyde 5-Bromo-2-methoxynicotinaldehyde

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) 1.79 2.83 -8.38 0 3 0 39 216.034 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-3-iodo-2-methoxypyridine 5-Bromo-3-iodo-2-methoxypyridine

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) 3.08 -2.02 -2.56 0 2 0 22 313.92 1 ↓

Analogs

39120793
39120793

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Amino-3-iodopyridine 4-Amino-3-iodopyridine

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 2.04 -30.6 3 2 1 40 221.021 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-5-iodopyridine 3-Bromo-5-iodopyridine

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) 2.90 -1.19 -1.63 0 1 0 12 283.894 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-Formyl-pyridin-3-yl)-2,2-dimethyl-propionamide N-(4-Formyl-pyridin-3-yl)-2,2-di…

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) 1.47 3.8 -12.19 1 4 0 59 206.245 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-formyl-4-pyridinyl)-2,2-dimethylpropanamide N-(3-formyl-4-pyridinyl)-2,2-dim…

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) 1.30 3.78 -9.51 1 4 0 59 206.245 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-Hydroxymethyl-pyridin-3-yl)-2,2-dimethyl-propionamide N-(4-Hydroxymethyl-pyridin-3-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) 1.01 1.23 -11.82 2 4 0 62 208.261 3 ↓
Lo Low (pH 4.5-6) 1.01 1.51 -31.74 3 4 1 63 209.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Fluoro-2-iodopyridine 3-Fluoro-2-iodopyridine

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) 2.24 0.05 -5.4 0 1 0 13 222.988 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-Formyl-pyridin-3-yl)-carbamic acid tert-butyl ester (2-Formyl-pyridin-3-yl)-carbamic…

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) 1.79 3.1 -7.19 1 5 0 68 222.244 4 ↓

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = adesis
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 'adesis' 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=adesis&filter.purchasability=purchasable

Embed Link to Results