UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

369431
369431

Draw Identity 99% 90% 80% 70%

Popular Name: Dihydroxypropyltheobromine Dihydroxypropyltheobromine

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 1.04 -15 2 8 0 102 254.246 3 ↓

Analogs

12500925
12500925

Draw Identity 99% 90% 80% 70%

Popular Name: Fenethylline Fenethylline

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) 1.98 0.4 -49.65 2 7 1 78 342.423 6 ↓

Analogs

9974961
9974961
12342513
12342513
48892852
48892852
48892854
48892854

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxypropyl)amino)-1,3,7-trimethyl-; 8-((2-Hydroxypropyl)amino)caffeine; 8-(beta-Oxypropyl)-aminocoffein [German]; BRN 1085614; Caffeine, 8-((2-hydroxypropyl)amino)-; LS-48588; N-gamma-(Caffeino-(8))-aminopropanol- 1H-Purine-2,6-dione, 3,7-dihydro…

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) -0.03 -3.11 -10.9 2 8 0 94 267.289 3 ↓

Analogs

4213852
4213852

Draw Identity 99% 90% 80% 70%

Popular Name: fylline fylline

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) 1.88 -0.65 -9.83 1 6 0 72 274.324 2 ↓

Analogs

13209481
13209481

Draw Identity 99% 90% 80% 70%

Popular Name: MI) MI)

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) -0.21 -0.98 -11.9 1 7 0 82 238.247 2 ↓

Analogs

11726209
11726209

Draw Identity 99% 90% 80% 70%

Popular Name: CK-0383 CK-0383

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) 1.71 -0.41 -9.48 1 6 0 72 250.302 3 ↓

Analogs

4344396
4344396
4344397
4344397
6507052
6507052
13207366
13207366
13207368
13207368

Draw Identity 99% 90% 80% 70%

Popular Name: Xanthinol nicotinate Xanthinol nicotinate

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) -1.18 3.29 -49.17 3 9 1 107 312.35 6 ↓

Analogs

7199964
7199964
39553285
39553285

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-7-ethyl-8-(quinazolin-4-ylsulfanylmethyl)purine-2,6-dione 3-butyl-7-ethyl-8-(quinazolin-4-…

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) 2.88 -2.52 -11.71 1 8 0 98 410.503 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-(3,7-dimethyl-2,6-dioxo-purin-…

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) 1.63 3.65 -20.28 0 10 0 121 397.391 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-7-[3-(4-thiazol-2-ylpiperazin-1-yl)carbonylpropyl]purine-2,6-dione 1,3-dimethyl-7-[3-(4-thiazol-2-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 9.46 -21.59 0 10 0 98 417.495 5 ↓
Lo Low (pH 4.5-6) 0.60 9.91 -47.85 1 10 1 100 418.503 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-7-isobutyl-8-[2-(4-thiazol-2-ylpiperazin-1-yl)carbonylethyl]purine-2,6-dione 3-butyl-7-isobutyl-8-[2-(4-thiaz…

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) 2.16 -4.36 -15.1 1 10 0 109 487.63 9 ↓
Mid Mid (pH 6-8) 2.16 -4.15 -50.79 2 10 1 110 488.638 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-ethoxy-acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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) -0.50 0.57 -22.5 1 9 0 100 281.272 4 ↓
Mid Mid (pH 6-8) -0.50 0.86 -57.57 2 9 1 101 282.28 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzyl-1-butyl-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-2,6-dio 3-benzyl-1-butyl-7-[(2R,3S,4S,5S…

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 2.64 -14.24 3 10 0 132 430.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzyl-1-butyl-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-2,6-dio 3-benzyl-1-butyl-7-[(2S,3S,4S,5S…

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 2.68 -13.86 3 10 0 132 430.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-7-(3-pyridylmethyl)purine-2,6-dione 1,3-dimethyl-7-(3-pyridylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 7.09 -16.42 0 7 0 75 271.28 2 ↓
Lo Low (pH 4.5-6) 0.42 7.53 -42.74 1 7 1 76 272.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dimethyl-purine-2,6-dione 7-[(1R)-1-(3-isopropyl-1,2,4-oxa…

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) 1.16 5.6 -11.06 0 9 0 101 318.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dimethyl-purine-2,6-dione 7-[(1S)-1-(3-isopropyl-1,2,4-oxa…

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) 1.16 5.61 -11.08 0 9 0 101 318.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-7-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]purine-2,6-dione 1,3-dimethyl-7-[(1R)-1-(3-propyl…

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) 1.18 6.1 -11.22 0 9 0 101 318.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-7-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]purine-2,6-dione 1,3-dimethyl-7-[(1S)-1-(3-propyl…

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) 1.18 6.1 -11.04 0 9 0 101 318.337 4 ↓

Analogs

39553285
39553285

Draw Identity 99% 90% 80% 70%

Popular Name: 3,7-dimethyl-1-[3-[[5-(pyrrolidine-1-carbonyl)-2-pyridyl]sulfanyl]propyl]purine-2,6-dione 3,7-dimethyl-1-[3-[[5-(pyrrolidi…

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) 1.03 10.41 -19.72 0 9 0 95 428.518 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-(cyclopentoxy)-4-methoxy-phenyl]methyl]-8-isopropyl-7H-purine-2,6-dione 3-[[3-(cyclopentoxy)-4-methoxy-p…

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) 2.77 7.92 -11.86 2 8 0 102 398.463 6 ↓
Hi High (pH 8-9.5) 3.22 5.19 -52.96 1 8 -1 105 397.455 6 ↓

Analogs

15916335
15916335

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-chlorophenyl)methyl]-7H-purine-2,6-dione 3-[(4-chlorophenyl)methyl]-7H-pu…

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 5.56 -11.29 2 6 0 84 276.683 2 ↓
Mid Mid (pH 6-8) 1.71 4.17 -33.92 1 6 -1 87 275.675 2 ↓

Analogs

13135725
13135725

Draw Identity 99% 90% 80% 70%

Popular Name: 8-isopropyl-3-(4-pyridylmethyl)-7H-purine-2,6-dione 8-isopropyl-3-(4-pyridylmethyl)-…

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) 0.43 4.31 -9.59 2 7 0 96 285.307 3 ↓
Hi High (pH 8-9.5) 0.89 3.06 -37.17 1 7 -1 100 284.299 3 ↓
Lo Low (pH 4.5-6) 0.43 4.77 -37.64 3 7 1 98 286.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,7-diallyl-8-(4-chlorophenyl)-3-propyl-purine-2,6-dione 1,7-diallyl-8-(4-chlorophenyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.02 12.47 -8.22 0 6 0 62 384.867 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-8-[(3-methylisoxazol-5-yl)methylamino]-7H-purine-2,6-dione 1,3-dimethyl-8-[(3-methylisoxazo…

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) 0.52 5.21 -13.99 2 9 0 111 290.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]-N-methyl-propanamide 3-[(1,3-dimethyl-2,6-dioxo-7H-pu…

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) -0.45 2.74 -15.8 3 9 0 114 280.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(2-morpholinoethylsulfanyl)purine-2,6-dione 7-[(2-chlorophenyl)methyl]-1,3-d…

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 8.55 -8.67 0 8 0 74 449.964 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[(diisobutylamino)methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[(diisobutylamino)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 9.67 -45.61 2 7 1 77 364.514 9 ↓
Hi High (pH 8-9.5) 2.64 8.7 -8.51 1 7 0 76 363.506 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[(N-ethylanilino)methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[(N-ethylanilino)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.43 -11.36 1 7 0 76 355.442 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-7-ethyl-8-[(N-ethylanilino)methyl]purine-2,6-dione 3-butyl-7-ethyl-8-[(N-ethylanili…

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) 2.84 10.44 -10.35 1 7 0 76 369.469 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[(4-chloro-2-methyl-anilino)methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[(4-chloro-2-methyl-an…

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 8.12 -10.01 2 7 0 85 375.86 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[(2-isopropylanilino)methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[(2-isopropylanilino)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) 2.84 8.86 -8.61 2 7 0 85 369.469 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[[cyclohexyl(ethyl)amino]methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[[cyclohexyl(ethyl)ami…

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) 2.68 9.25 -47.61 2 7 1 77 362.498 7 ↓
Hi High (pH 8-9.5) 2.68 7.39 -8.12 1 7 0 76 361.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[(N-ethyl-2-methyl-anilino)methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[(N-ethyl-2-methyl-ani…

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) 2.87 10.49 -8.1 1 7 0 76 369.469 7 ↓
Lo Low (pH 4.5-6) 2.87 10.36 -46.44 2 7 1 77 370.477 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl(isopropyl)amino]methyl]-3-butyl-7-ethyl-purine-2,6-dione 8-[[benzyl(isopropyl)amino]methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 11.75 -47.04 2 7 1 77 398.531 9 ↓
Hi High (pH 8-9.5) 2.84 9.67 -9.86 1 7 0 76 397.523 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[benzyl(isopropyl)amino]methyl]-3-butyl-7-methyl-purine-2,6-dione 8-[[benzyl(isopropyl)amino]methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 10.78 -51.44 2 7 1 77 384.504 8 ↓
Hi High (pH 8-9.5) 2.47 8.41 -9.8 1 7 0 76 383.496 8 ↓

Analogs

45616696
45616696

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[(2,6-dimethylanilino)methyl]-7-ethyl-purine-2,6-dione 3-butyl-8-[(2,6-dimethylanilino)…

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) 2.09 8.92 -8.96 2 7 0 85 369.469 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-dimethyl-purine-2,6-dione 7-[(5-isopropyl-1,2,4-oxadiazol-…

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 5.57 -15.86 0 9 0 101 304.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-dimethyl-purine-2,6-dione 7-[(5-ethyl-1,2,4-oxadiazol-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) 0.31 4.96 -16.18 0 9 0 101 290.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-dimethyl-purine-2,6-dione 7-[(5-butyl-1,2,4-oxadiazol-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) 1.37 6.51 -15.78 0 9 0 101 318.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(1,3-dimethyl-2,6-dioxo-purin-7-yl)methyl]thiazol-2-yl]benzamide 4-[4-[(1,3-dimethyl-2,6-dioxo-pu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 6.57 -24.58 2 9 0 118 396.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione 8-[2-(2-hydroxyethoxy)ethylamino…

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) -0.57 1.4 -12.53 3 9 0 114 283.288 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl-isopropyl-amino]acetamide 2-[3-(3,7-dimethyl-2,6-dioxo-pur…

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) -0.23 5.63 -42.76 3 9 1 109 337.404 7 ↓
Hi High (pH 8-9.5) -0.23 3.87 -18.78 2 9 0 108 336.396 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl]pyrrolidine-3-carboxamide (3S)-1-[(3-butyl-7-methyl-2,6-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) -0.37 3.92 -55.03 4 9 1 120 349.415 6 ↓
Mid Mid (pH 6-8) -0.37 1.48 -14.81 3 9 0 119 348.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl]pyrrolidine-3-carboxamide (3R)-1-[(3-butyl-7-methyl-2,6-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) -0.37 3.9 -55.53 4 9 1 120 349.415 6 ↓
Mid Mid (pH 6-8) -0.37 1.46 -13.31 3 9 0 119 348.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-butyl-7-isobutyl-2,6-dioxo-purin-8-yl)-N-[2-(1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)e 3-(3-butyl-7-isobutyl-2,6-dioxo-…

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) 2.68 -2.49 -20.36 2 10 0 119 479.585 11 ↓
Mid Mid (pH 6-8) 2.68 11.41 -52.1 3 10 1 120 480.593 11 ↓
Mid Mid (pH 6-8) 2.68 11.39 -42.35 3 10 1 120 480.593 11 ↓

Analogs

10249303
10249303
10249304
10249304
10249308
10249308

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3R,5S)-3,5-dimethyl-1-piperidyl]-3-methyl-7-[(2S)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)su 8-[(3R,5S)-3,5-dimethyl-1-piperi…

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) 2.50 9.1 -11.71 1 9 0 102 463.633 6 ↓
Mid Mid (pH 6-8) 2.50 9.56 -41.66 2 9 1 103 464.641 6 ↓

Analogs

12556760
12556760

Draw Identity 99% 90% 80% 70%

Popular Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl (3-butyl-2,6-dioxo-7-propyl-puri…

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) 2.18 10.54 -14.75 1 11 0 129 483.525 11 ↓
Mid Mid (pH 6-8) 2.18 10.98 -43.89 2 11 1 130 484.533 11 ↓

Analogs

10249062
10249062
10249065
10249065
10249066
10249066

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3R,5S)-3,5-dimethyl-1-piperidyl]-7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl] 8-[(3R,5S)-3,5-dimethyl-1-piperi…

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) 3.68 10.81 -12.61 1 9 0 102 471.631 6 ↓
Mid Mid (pH 6-8) 3.68 11.27 -41.37 2 9 1 103 472.639 6 ↓

Analogs

21313973
21313973
21313978
21313978
1268879
1268879
1268880
1268880

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3S,5R)-3,5-dimethyl-1-piperidyl]-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione 8-[(3S,5R)-3,5-dimethyl-1-piperi…

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) 4.13 13.96 -9.07 0 7 0 65 395.507 3 ↓
Mid Mid (pH 6-8) 4.13 13.27 -34.05 1 7 1 66 396.515 3 ↓
Lo Low (pH 4.5-6) 4.13 14.24 -41 1 7 1 66 396.515 3 ↓

Parameters Provided:

ring.id = 176
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 = 176 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=176&filter.purchasability=annotated

Embed Link to Results