UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2016018
2016018
59463104
59463104
59463106
59463106

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Popular Name: grel grel

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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 8.86 -52.51 0 5 -1 67 271.296 5 ↓
Mid Mid (pH 6-8) 1.13 9.34 -71.35 1 5 0 68 272.304 5 ↓

Analogs

13209328
13209328

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Popular Name: Climbazole Climbazole

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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) 3.20 9.99 -10.91 0 4 0 44 292.766 5 ↓
Mid Mid (pH 6-8) 3.20 9.94 -42.63 1 4 1 45 293.774 5 ↓

Analogs

13209898
13209898

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Popular Name: Denzimol Denzimol

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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) 2.79 11.13 -35.92 2 3 1 39 293.39 6 ↓

Analogs

369431
369431

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Popular Name: Dihydroxypropyltheobromine Dihydroxypropyltheobromine

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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) -1.21 1.04 -15 2 8 0 102 254.246 3 ↓

Analogs

2018949
2018949

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Popular Name: R 10.100 R 10.100

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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) 2.80 2.73 -7.47 0 4 0 44 270.332 4 ↓

Analogs

12500925
12500925

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Popular Name: Fenethylline Fenethylline

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

Analogs

3995466
3995466

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Popular Name: oxan oxan

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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) 1.80 7.72 -32.39 1 4 1 38 245.302 3 ↓
Hi High (pH 8-9.5) 1.80 7.42 -9.39 0 4 0 36 244.294 3 ↓

Analogs

9974961
9974961
12342513
12342513
48892852
48892852
48892854
48892854

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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…

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

Analogs

4213852
4213852

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Popular Name: fylline fylline

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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 -0.65 -9.83 1 6 0 72 274.324 2 ↓

Analogs

13209522
13209522
39220634
39220634

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Popular Name: Miroprofen Miroprofen

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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) 3.20 1.66 -55.07 0 4 -1 57 265.292 3 ↓

Analogs

13283639
13283639

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Popular Name: Misonidazole Misonidazole

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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) -0.39 4.45 -15.88 1 7 0 93 201.182 5 ↓
Mid Mid (pH 6-8) -0.39 4.93 -40.5 2 7 1 94 202.19 5 ↓

Analogs

4213902
4213902
59409453
59409453
59409455
59409455

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Popular Name: Motapizone Motapizone

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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) 1.38 -1.22 -12.28 1 5 0 59 260.322 2 ↓

Analogs

4626674
4626674
9084028
9084028

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Popular Name: Nexium hydrate Nexium hydrate

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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) 2.38 -3.53 -12.22 1 5 0 67 315.398 4 ↓

Analogs

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Popular Name: Ornidazole Ornidazole

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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) 0.13 4.3 -12.26 1 6 0 84 219.628 4 ↓

Analogs

5117603
5117603
5117619
5117619
13099542
13099542
29321221
29321221
29321225
29321225

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Popular Name: Ro-038799 Ro-038799

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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) 0.57 8.49 -52.1 2 7 1 88 255.298 5 ↓
Lo Low (pH 4.5-6) 0.57 8.96 -97.34 3 7 2 90 256.306 5 ↓

Analogs

13209481
13209481

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Popular Name: MI) MI)

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

Analogs

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Popular Name: 2-chloro-5-morpholinosulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide 2-chloro-5-morpholinosulfonyl-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) 3.32 7.16 -17.5 1 8 0 94 488.997 4 ↓
Mid Mid (pH 6-8) 3.32 7.59 -37.13 2 8 1 95 490.005 4 ↓

Analogs

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Popular Name: Secnidazole Secnidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 810 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50467 Z50467 Trichomonas Vaginalis 810 0.66 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) -0.10 3.6 -6.91 1 6 0 84 185.183 3 ↓

Analogs

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Popular Name: Active Metabolite of Esomeprazole Active Metabolite of Esomeprazole

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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) 0.41 1.59 -26.39 0 5 1 40 328.417 2 ↓

Analogs

4626699
4626699

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Popular Name: H 83/69 H 83/69

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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) 1.18 -4.5 -15.96 1 4 0 58 257.318 3 ↓

Analogs

27656351
27656351

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Popular Name: Tomoxiprole Tomoxiprole

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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) 5.57 1.16 -12.52 0 3 0 27 316.404 3 ↓

Analogs

33604886
33604886

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Popular Name: INN) INN)

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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) 3.82 2.86 -12.95 0 4 0 44 341.238 6 ↓

Analogs

11726209
11726209

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Popular Name: CK-0383 CK-0383

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

Analogs

4344396
4344396
4344397
4344397
6507052
6507052
13207366
13207366
13207368
13207368

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Popular Name: Xanthinol nicotinate Xanthinol nicotinate

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

Analogs

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Popular Name: 1-(4-methoxyphenyl)-9-phenyl-5,6,7,8-tetrahydroimidazo[4,5-b]quinoline 1-(4-methoxyphenyl)-9-phenyl-5,6…

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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) 5.04 1 -12.68 0 4 0 39 355.441 3 ↓

Analogs

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Popular Name: 1-(1-benzylbenzimidazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one 1-(1-benzylbenzimidazol-2-yl)-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) 4.94 16.06 -10.47 0 5 0 53 384.483 3 ↓

Analogs

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Popular Name: 5-Bromo-2-methyl-1H-benzo[d]imidazole 5-Bromo-2-methyl-1H-benzo[d]imid…

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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) 2.30 4.6 -8.09 1 2 0 29 211.062 0 ↓

Analogs

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Popular Name: 6-Methyl-2-(1,2,2,2-tetrafluoroethyl)-1H-benzimidazole 6-Methyl-2-(1,2,2,2-tetrafluoroe…

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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) 3.14 5.82 -9.89 1 2 0 29 232.18 2 ↓
Lo Low (pH 4.5-6) 3.14 6.05 -29.05 2 2 1 30 233.188 2 ↓

Analogs

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Popular Name: 6-Methyl-2-(1,2,2,2-tetrafluoroethyl)-1H-benzimidazole 6-Methyl-2-(1,2,2,2-tetrafluoroe…

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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) 3.14 5.89 -6.99 1 2 0 29 232.18 2 ↓
Lo Low (pH 4.5-6) 3.14 6.05 -29.66 2 2 1 30 233.188 2 ↓

Analogs

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Popular Name: (cyanomethyl-phenyl-carbamoyl)methyl (cyanomethyl-phenyl-carbamoyl)me…

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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) 3.58 12.67 -23.91 0 7 0 88 394.818 7 ↓

Analogs

8331911
8331911
8331916
8331916

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Popular Name: 1-(4-ethylphenyl)ethylcarbamoylmethyl 1-(4-ethylphenyl)ethylcarbamoylm…

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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) 4.73 12.66 -16.44 1 6 0 73 411.889 8 ↓

Analogs

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Popular Name: (5-chloro-2-fluoro-phenyl)carbamoylmethyl (5-chloro-2-fluoro-phenyl)carbam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 1.63 -16.16 1 6 0 72 408.216 6 ↓

Analogs

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Popular Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] [2-(1-ethyl-2,5-dimethyl-pyrrol-…

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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) 3.63 13.38 -16.53 0 6 0 66 385.851 7 ↓

Analogs

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Popular Name: (3-ethylphenyl)carbamoylmethyl (3-ethylphenyl)carbamoylmethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 1.47 -17.17 1 6 0 72 383.835 7 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)ethylcarbamoylmethyl 2-(4-fluorophenyl)ethylcarbamoyl…

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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) 3.82 1.11 -19.63 1 6 0 72 401.825 8 ↓

Analogs

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Popular Name: 1-[(4-acetylphenyl)carbamoyl]ethyl 1-[(4-acetylphenyl)carbamoyl]ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.82 11.33 -19.78 1 7 0 90 411.845 7 ↓

Analogs

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Popular Name: 1-[(3-chlorophenyl)carbamoyl]ethyl 1-[(3-chlorophenyl)carbamoyl]ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.57 11.36 -19.36 1 6 0 73 404.253 6 ↓

Analogs

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Popular Name: 1-[(3-acetylphenyl)carbamoyl]ethyl 1-[(3-acetylphenyl)carbamoyl]ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 1.82 -26.29 1 7 0 89 411.845 7 ↓

Analogs

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Popular Name: 1-[(3-acetylphenyl)carbamoyl]ethyl 1-[(3-acetylphenyl)carbamoyl]ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 1.78 -26.05 1 7 0 89 411.845 7 ↓

Analogs

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Popular Name: 1-[(4-ethylphenyl)carbamoyl]ethyl 1-[(4-ethylphenyl)carbamoyl]ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.83 12.3 -17.77 1 6 0 73 397.862 7 ↓

Analogs

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Popular Name: [2-(1-adamantyl)-2-oxo-ethyl] [2-(1-adamantyl)-2-oxo-ethyl]

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 13.75 -13.93 0 5 0 61 398.89 6 ↓

Analogs

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Popular Name: benzothiazol-2-ylmethyl benzothiazol-2-ylmethyl

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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) 4.51 0.02 -15.48 0 5 0 56 369.833 5 ↓

Analogs

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Popular Name: (2,4-dimethoxyphenyl)carbamoylmethyl (2,4-dimethoxyphenyl)carbamoylme…

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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) 3.60 1.13 -17.55 1 8 0 91 415.833 8 ↓

Analogs

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Popular Name: (2-methyl-5-nitro-phenyl)carbamoylmethyl (2-methyl-5-nitro-phenyl)carbamo…

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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) 3.89 2.05 -25.06 1 9 0 118 414.805 7 ↓

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Popular Name: (3-fluorophenyl)carbamoylmethyl (3-fluorophenyl)carbamoylmethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.69 1.74 -20.19 1 6 0 72 373.771 6 ↓

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Popular Name: (3-acetylaminophenyl)carbamoylmethyl (3-acetylaminophenyl)carbamoylme…

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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) 2.75 -0.11 -22.51 2 8 0 101 412.833 7 ↓

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Popular Name: (2-methyl-6-nitro-phenyl)carbamoylmethyl (2-methyl-6-nitro-phenyl)carbamo…

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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) 3.87 11.99 -19.2 1 9 0 119 414.805 7 ↓

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Popular Name: (4-chloro-2-methyl-phenyl)carbamoylmethyl (4-chloro-2-methyl-phenyl)carbam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 1.39 -16.94 1 6 0 72 404.253 6 ↓

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Popular Name: (2-chloro-3-pyridyl)carbamoylmethyl (2-chloro-3-pyridyl)carbamoylmethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 0.1 -16.52 1 7 0 85 391.214 6 ↓

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Popular Name: (2,5-difluorophenyl)carbamoylmethyl (2,5-difluorophenyl)carbamoylmethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 2.52 -16.91 1 6 0 72 391.761 6 ↓

Parameters Provided:

ring.id = 97
filter.purchasability = annotated
page.format = targets
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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 = 97 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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