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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33528
33528
354287
354287
1027073
1027073
1049954
1049954
1460525
1460525

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Popular Name: trimethylBLAHol trimethylBLAHol

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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) 4.53 0.89 -5.58 1 3 0 46 329.484 0 ↓

Analogs

1638266
1638266
13864180
13864180
13864181
13864181

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Popular Name: dil dil

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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) 4.45 2.28 -35.78 1 3 1 30 350.548 7 ↓

Analogs

3649814
3649814
4212457
4212457
5763862
5763862

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Popular Name: Ciclactate Ciclactate

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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) 2.47 0.76 -5.03 1 3 0 46 214.305 3 ↓

Analogs

2000780
2000780
4212551
4212551
5965123
5965123
5965188
5965188

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Popular Name: 1-cis-2-(alpha-dimethylamino-m-hydroxybenzyl)cyclohexanol.HCl; 3-((Dimethylamino)(2-hydroxycyclohexyl)methyl)phenol; C15H23NO2; LS-175258; Phenol, 3-((dimethylamino)(2-hydroxycyclohexyl)methyl)-; Phenol, 3-((dimethylamino)(2-hydroxycyclohexyl)methyl)-, hy 1-cis-2-(alpha-dimethylamino-m-h…

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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) 2.56 -0.86 -37.91 3 3 1 45 250.362 3 ↓

Analogs

3830577
3830577

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Popular Name: 6-chloro-5-cyclohexyl-1-indanecarboxylic acid 6-chloro-5-cyclohexyl-1-indaneca…

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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 1 -50.26 0 2 -1 40 277.771 2 ↓

Analogs

402782
402782
4095869
4095869
4095870
4095870
4095871
4095871
4095872
4095872

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Popular Name: (8R,9R,10S,11R,13S,14S,17R)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dod (8R,9R,10S,11R,13S,14S,17R)-17-g…

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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 -1.71 -10.96 2 4 0 74 346.467 2 ↓

Analogs

405331
405331
968262
968262
3830611
3830611
3830612
3830612
8551997
8551997

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Popular Name: Cyclandelate Cyclandelate

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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) 3.55 8.61 -5.61 1 3 0 47 276.376 4 ↓

Analogs

1842974
1842974
4683093
4683093
4683094
4683094
4683095
4683095
4683096
4683096

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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) 1.92 -0.78 -47.28 1 3 -1 60 185.243 3 ↓

Analogs

1593099
1593099
1733962
1733962
1733963
1733963
1733964
1733964
1733965
1733965

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Popular Name: Ethyl(1-hydroxycyclohexyl)acetate Ethyl(1-hydroxycyclohexyl)acetate

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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) 2.15 -0.48 -48.83 1 3 -1 60 185.243 3 ↓

Analogs

401600
401600
2036996
2036996
2036997
2036997

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Popular Name: 1,3-Dioxolane, 2,2-dicyclohexyl-4-(2-piperidyl)-, hydrochloride, beta-; LS-62533; beta-2,2-Dicyclohexyl-4-(2-piperidyl)-1,3-dioxolane hydrochloride 1,3-Dioxolane, 2,2-dicyclohexyl-…

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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) 5.43 9.91 -42.27 2 3 1 35 322.513 3 ↓

Analogs

4213116
4213116
5735525
5735525
5735526
5735526
5751801
5751801
34150724
34150724

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Popular Name: CERM-3726 CERM-3726

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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) 3.41 -2.65 -7.41 1 4 0 47 295.766 2 ↓

Analogs

1373
1373
8866
8866
525563
525563
525565
525565
525566
525566

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Popular Name: (8S,9R,13R,14R,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16, (8S,9R,13R,14R,16S,17R)-13-methy…

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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) 2.51 -4.75 -6.17 3 3 0 60 288.387 0 ↓

Analogs

1842759
1842759
32223003
32223003
32223004
32223004

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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) 3.26 -0.22 -8.31 0 4 0 40 326.44 1 ↓

Analogs

1869701
1869701

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Popular Name: Exaprolol Exaprolol

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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) 3.65 -2.08 -39.72 3 3 1 46 292.443 7 ↓

Analogs

1999545
1999545
52248868
52248868
52249281
52249281
52249282
52249282
52251155
52251155

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Popular Name: USAN) USAN)

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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) 3.24 -0.08 -51.3 1 3 -1 60 261.341 4 ↓

Analogs

2008383
2008383

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Popular Name: WHR-539 WHR-539

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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) 4.24 0.94 -43.9 0 2 -1 40 286.178 3 ↓

Analogs

4213419
4213419
34022080
34022080
40163004
40163004

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Popular Name: 1-[2-methyl-1-(2-thienyl)cyclohexyl]piperidine 1-[2-methyl-1-(2-thienyl)cyclohe…

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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) 4.96 9.92 -25.05 1 1 1 4 264.458 2 ↓
Hi High (pH 8-9.5) 4.96 7.34 -1.71 0 1 0 3 263.45 2 ↓

Analogs

897263
897263

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Popular Name: ium ium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 9.3 -31.6 1 3 1 23 317.497 4 ↓
Mid Mid (pH 6-8) -0.43 10.45 -108.04 2 3 2 25 318.505 4 ↓

Analogs

896958
896958
896968
896968
968301
968301
1693017
1693017
4213498
4213498

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Popular Name: ium ium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.34 2.65 -34.46 1 4 1 46 332.464 5 ↓

Analogs

2034892
2034892

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Popular Name: Hexylcaine Hexylcaine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 7000 0.38 Binding ≤ 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) 4.16 9.32 -39.71 2 3 1 43 262.373 6 ↓

Analogs

393812
393812
393813
393813
393814
393814

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Popular Name: Homosalate Homosalate

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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) 4.70 8.26 -7.56 1 3 0 47 262.349 3 ↓
Hi High (pH 8-9.5) 4.70 9.26 -52.08 0 3 -1 49 261.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydroxyhexamide Hydroxyhexamide

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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) 1.75 -0.23 -57.68 2 6 -1 102 325.41 5 ↓
Lo Low (pH 4.5-6) 2.13 1.71 -14.43 3 6 0 95 326.418 4 ↓

Analogs

5759351
5759351

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Popular Name: verine verine

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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 1.2 -4.89 1 3 0 46 290.403 6 ↓

Analogs

56987
56987
487773
487773
1162003
1162003
3874044
3874044
3874045
3874045

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Popular Name: Menthyl anthranilate Menthyl anthranilate

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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) 5.38 9.13 -4.51 2 3 0 52 275.392 4 ↓

Analogs

4213855
4213855
13646170
13646170
13646172
13646172
38418475
38418475

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Popular Name: (2S)-2-[4-[(1R,2R)-2-methylcyclohexyl]phenyl]propionate (2S)-2-[4-[(1R,2R)-2-methylcyclo…

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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) 4.76 2.04 -47.65 0 2 -1 40 245.342 3 ↓

Analogs

3789310
3789310
3789315
3789315
3791185
3791185
3791186
3791186
5440632
5440632

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Popular Name: (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-butyryl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroind (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.31 0.4 -10.86 1 3 0 46 343.511 3 ↓

Analogs

1846404
1846404

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Popular Name: Nafetolol Nafetolol

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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) 2.91 -4.14 -41.18 4 4 1 66 320.453 6 ↓

Analogs

3874575
3874575
3874576
3874576
3874577
3874577

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Popular Name: Oxapium iodide Oxapium iodide

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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) 1.02 13.47 -34.35 0 3 1 18 344.519 4 ↓

Analogs

1999362
1999362
1999363
1999363
1999364
1999364

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Popular Name: ium ium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.07 2.61 -33.97 1 4 1 46 346.491 6 ↓

Analogs

4214159
4214159

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Popular Name: Piraxelate Piraxelate

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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) 2.49 2.47 -11.7 0 4 0 46 267.369 4 ↓

Analogs

403566
403566

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Popular Name: Praziquantel Praziquantel

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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) 2.74 8.72 -10.26 0 4 0 41 312.413 1 ↓

Analogs

33854788
33854788
39089411
39089411
39089412
39089412
39089413
39089413
39089414
39089414

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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) 2.73 -2.17 -5.31 2 3 0 52 185.267 4 ↓

Analogs

1693015
1693015
3954477
3954477
4214202
4214202
5065145
5065145
7996485
7996485

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Popular Name: NDR-263 NDR-263

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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) 3.90 0.82 -36.33 2 4 1 50 332.464 5 ↓

Analogs

1846186
1846186

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Popular Name: olol olol

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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) 3.78 -1.85 -46.11 3 4 1 63 346.491 6 ↓

Analogs

1842638
1842638

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Popular Name: Vedaprofen Vedaprofen

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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) 4.69 1.77 -51.07 0 2 -1 40 281.375 3 ↓

Analogs

3881708
3881708
3947438
3947438
3947439
3947439
3947440
3947440
5223909
5223909

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Popular Name: hydroxyBLAHcarboxylic hydroxyBLAHcarboxylic

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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) 2.60 7.55 -68.7 3 5 0 81 340.423 1 ↓

Analogs

2200
2200
3051
3051
488880
488880
488881
488881
1849532
1849532

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Popular Name: Tramadol Tramadol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.58 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5300 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7600 0.38 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 790 0.45 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.42 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.40 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3600 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1100 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1900 0.42 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3100 0.41 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.40 Binding ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 9.4 0.59 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 14 0.58 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 790 0.45 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 9.4 0.59 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 14 0.58 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1600 0.43 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2400 0.41 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 3861 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1493 0.43 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2000 0.42 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) 3.18 6.41 -36.54 2 3 1 34 264.389 4 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-N-(4-fluorobenzyl)-2-pyrrolidino-benzamide 5-(cyclohexanecarbonylamino)-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) 4.59 -1.63 -12.71 2 5 0 61 423.532 6 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-2-pyrrolidino-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-(cyclohexanecarbonylamino)-2-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 -3.92 -14.56 2 6 0 70 399.535 6 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-2-pyrrolidino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-(cyclohexanecarbonylamino)-2-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 -4.01 -13.77 2 6 0 70 399.535 6 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl] 5-(cyclohexanecarbonylamino)-2-[…

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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) 4.60 9.29 -18.59 2 8 0 83 520.674 8 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl] 5-(cyclohexanecarbonylamino)-2-[…

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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) 4.60 9.25 -18.34 2 8 0 83 520.674 8 ↓

Analogs

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Popular Name: N-[3-(piperidine-1-carbonyl)-4-pyrrolidino-phenyl]cyclohexanecarboxamide N-[3-(piperidine-1-carbonyl)-4-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 -3.14 -16.43 1 5 0 52 383.536 4 ↓

Analogs

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Popular Name: N-[4-(4-methylpiperidino)-3-(piperidine-1-carbonyl)phenyl]cyclohexanecarboxamide N-[4-(4-methylpiperidino)-3-(pip…

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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) 4.46 10.84 -13.56 1 5 0 53 411.59 4 ↓

Analogs

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Popular Name: 5-(cyclohexylcarbamoylamino)-N-isobutyl-2-pyrrolidino-benzamide 5-(cyclohexylcarbamoylamino)-N-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.10 -4.2 -13.77 3 6 0 73 386.54 6 ↓

Analogs

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Popular Name: 5-(cyclohexylcarbamoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isobutyl-benzamide 5-(cyclohexylcarbamoylamino)-2-(…

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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) 5.09 10.9 -16.95 3 6 0 73 448.611 6 ↓

Analogs

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Popular Name: 5-(cyclohexylcarbamoylamino)-N-isopropyl-2-pyrrolidino-benzamide 5-(cyclohexylcarbamoylamino)-N-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 -4.27 -14.12 3 6 0 73 372.513 5 ↓

Analogs

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Popular Name: 5-(cyclohexylcarbamoylamino)-N-isopropyl-2-(4-methylpiperidino)benzamide 5-(cyclohexylcarbamoylamino)-N-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.40 8.65 -18.9 3 6 0 73 400.567 5 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidino-phenyl]urea 1-cyclohexyl-3-[3-(piperidine-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 -5.17 -14.68 2 6 0 64 398.551 4 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[4-(4-methylpiperidino)-3-(piperidine-1-carbonyl)phenyl]urea 1-cyclohexyl-3-[4-(4-methylpiper…

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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) 4.41 -4.42 -12.4 2 6 0 64 426.605 4 ↓

Parameters Provided:

ring.id = 32
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 = 32 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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