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

Analogs

402782
402782
4095869
4095869
4095870
4095870
4095871
4095871
4095872
4095872

Draw Identity 99% 90% 80% 70%

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

119967
119967
155356
155356
525571
525571
1069133
1069133
3881689
3881689

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione 3,5a,9-trimethyl-3a,5,5a,9b-tetr…

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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) 1.31 7.84 -13.76 0 3 0 43 246.306 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 3.75 9.78 -7.88 0 5 0 54 344.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 3.75 10.05 -7.47 0 5 0 54 344.407 5 ↓

Analogs

36371459
36371459
36371460
36371460
36371461
36371461

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]-1-[[(1S)-2,2-dimethyl-6-meth [(E,1R)-5-[(1R,2R,4aS,8aS)-2-hyd…

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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) 9.35 18.46 -6.93 1 3 0 47 548.852 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 4.14 9.62 -7.16 0 5 0 54 334.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 4.14 10.11 -6.03 0 5 0 54 334.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(1R,4aR,4bS,8aS,10aS)-1-[2-(3-furyl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decah [(Z)-[(1R,4aR,4bS,8aS,10aS)-1-[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) 5.10 2.99 -7.36 4 8 0 121 537.767 8 ↓
Mid Mid (pH 6-8) 5.10 3.64 -39.6 5 8 1 123 538.775 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-1-acetoxy-5b,8,8,11a,13a-pentamethyl-13-oxo-4,5,5a,6,7,7a,9 [(1S,4S,5aS,5bR,7aS,11aS,11bR,13…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50378-1-O Mycobacterium Intracellulare (cluster #1 Of 1), Other Other 5100 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50378 Z50378 Mycobacterium Intracellulare 5100 0.21 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) 5.61 13.66 -15.69 0 6 0 79 486.649 4 ↓

Analogs

42852815
42852815

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,3R,4aS,6aR,6bS,8aR,12aR,14R,14aS,14bS)-1,2,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1 [(1S,2R,3R,4aS,6aR,6bS,8aR,12aR,…

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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) 6.20 9.75 -8.31 3 5 0 87 516.763 2 ↓

Analogs

5758835
5758835
42877121
42877121

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,6R,9S,10R,13R,14R,17R)-6-butoxy-17-[(E,1R,4R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl (3S,5R,6R,9S,10R,13R,14R,17R)-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) 8.06 12.67 -2.63 2 3 0 50 500.808 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-[(2S,3R)-3-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]-tetramethyl-dioxo-BLAHyl] [hydroxy-[(2S,3R)-3-(hydroxymeth…

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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) 1.06 5.31 -22.07 2 9 0 136 502.56 4 ↓

Analogs

5763636
5763636
5763659
5763659
3652198
3652198

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,6aR,6bS,8aR,11R,12S,12aR,14R,14aS,14bR)-3,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3 [(2R,3R,6aR,6bS,8aR,11R,12S,12aR…

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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) 6.78 11.11 -6.98 2 4 0 67 498.748 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 7.55 16.33 -24.14 1 5 0 72 573.818 7 ↓

Analogs

13704680
13704680

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,7S,9E)-9-ethylidene-3,8,8-trimethyl-N7-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo (1R,5R,7S,9E)-9-ethylidene-3,8,8…

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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) 8.35 15.41 -155.71 7 4 3 70 517.826 10 ↓
Hi High (pH 8-9.5) 8.35 14.39 -73.99 6 4 2 66 516.818 10 ↓
Mid Mid (pH 6-8) 8.35 15.18 -71.52 6 4 2 69 516.818 10 ↓

Analogs

13704683
13704683

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,5R,9E)-9-ethylidene-7-methyl-N3-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1] (1S,3S,5R,9E)-9-ethylidene-7-met…

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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) 7.53 15.4 -148.91 7 4 3 70 489.772 10 ↓
Mid Mid (pH 6-8) 7.53 15.17 -67.36 6 4 2 69 488.764 10 ↓

Analogs

13704683
13704683

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,5R,9E)-9-ethylidene-7-methyl-N3-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1] (1S,3R,5R,9E)-9-ethylidene-7-met…

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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) 7.53 14.43 -153.11 7 4 3 70 489.772 10 ↓
Mid Mid (pH 6-8) 7.53 14.2 -72.44 6 4 2 69 488.764 10 ↓

Analogs

36455274
36455274

Draw Identity 99% 90% 80% 70%

Popular Name: (trihydroxy-tetramethyl-methylene-oxo-BLAHyl) (trihydroxy-tetramethyl-methylen…

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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 6.39 -16.22 3 6 0 104 480.601 4 ↓

Analogs

43366257
43366257

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[(7R,8R,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodec 3-[4-[[(7R,8R,9R,10R,13S,14S,17S…

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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) 6.07 12.4 -70.27 1 7 -1 116 633.856 7 ↓
Lo Low (pH 4.5-6) 6.07 12.09 -29.32 2 7 0 113 634.864 7 ↓

Analogs

43366257
43366257

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[(7R,8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodec 3-[4-[[(7R,8S,9R,10R,13S,14S,17S…

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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) 6.07 12.53 -61.71 1 7 -1 116 633.856 7 ↓
Lo Low (pH 4.5-6) 6.07 12.28 -26.46 2 7 0 113 634.864 7 ↓

Analogs

44201696
44201696
44201698
44201698
3965140
3965140

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[(7R,8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodec 3-[4-[[(7R,8S,9R,10R,13S,14S,17S…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81008-1-O Human Breast Cancer Cell Lines (cluster #1 Of 1), Other Other 800 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81008 Z81008 Human Breast Cancer Cell Lines 600 0.21 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) 7.05 16.58 -22.98 2 5 0 75 584.826 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10R,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta (8S,9R,10R,13S,14S,17S)-17-acety…

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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 10.57 -10.83 0 2 0 34 314.469 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aS)-5-[2-(5,8-diacetoxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylene-dec [(1S,4aR,5S,8aS)-5-[2-(5,8-diace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 200 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.25 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) 6.05 19.05 -17.07 0 6 0 79 522.682 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aR)-5-[2-(5,8-diacetoxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylene-dec [(1S,4aR,5S,8aR)-5-[2-(5,8-diace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 200 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.25 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) 6.05 18.61 -17.42 0 6 0 79 522.682 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 100 0.32 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 100 0.32 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.30 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) 6.07 13.63 -9.27 0 4 0 60 420.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 100 0.32 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 100 0.32 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.30 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) 6.07 13.66 -9.88 0 4 0 60 420.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aS)-5-[2-[(4aR,9aR)-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl]ethyl]-1,4a-dimethyl- [(1S,4aR,5S,8aS)-5-[2-[(4aR,9aR)…

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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) 6.87 16.92 -10 0 4 0 60 488.668 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aR)-5-[2-[(4aR,9aR)-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl]ethyl]-1,4a-dimethyl- [(1S,4aR,5S,8aR)-5-[2-[(4aR,9aR)…

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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) 6.87 16.49 -10.29 0 4 0 60 488.668 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1100 0.22 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 300 0.24 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1100 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1100 0.22 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1100 0.22 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 300 0.24 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 600 0.23 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) 5.27 15.58 -18.71 0 7 0 91 524.654 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2300 0.25 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 900 0.26 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1900 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1900 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2300 0.25 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 900 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1900 0.25 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) 6.15 7.81 -16.81 2 5 0 79 440.58 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2300 0.25 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 900 0.26 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1900 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1900 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2300 0.25 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 900 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1900 0.25 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) 6.15 7.78 -16.86 2 5 0 79 440.58 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S,9S,10R,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyc (7R,8S,9S,10R,13S,14S,17S)-17-hy…

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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) 3.92 7.8 -8.16 1 2 0 37 302.458 0 ↓

Analogs

6778072
6778072
6778073
6778073

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Popular Name: (17 alpha)-17-((1-oxoheptyl)oxy)-19-norpregn-4-en-20-yn-3-one; (17alpha)-17-((1-Oxoheptyl)oxy)-19-norpregn-4-en-20-yn-3-one; 17-alpha-Ethinyl-19-nortestosterone enanthate; 17-alpha-Ethynyl-17-beta-heptanoyloxy-4-estren-3-one; 17-beta-Heptanoyloxy-17-alpha (17 alpha)-17-((1-oxoheptyl)oxy)…

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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) 6.37 15.51 -11.96 0 3 0 43 410.598 7 ↓

Analogs

31284427
31284427

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Popular Name: [2-(fluoro-hydroxy-tetramethyl-oxo-BLAHyl)-2-oxo-ethyl] [2-(fluoro-hydroxy-tetramethyl-o…

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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 9.37 -14.1 1 7 0 99 476.541 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren [(8S,9S,10S,13S,14S)-13-methyl-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) 2.55 9.65 -15.23 0 4 0 60 328.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R…

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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) 5.48 9.69 -47.21 3 3 1 46 412.638 0 ↓

Analogs

33830066
33830066
33830067
33830067
36375258
36375258
36375260
36375260
33754089
33754089

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Popular Name: (3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,1 (3S,4aR,6aR,6bS,8S,8aS,14aR,14bR…

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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) 6.95 9.31 -2.92 2 2 0 40 442.728 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K58098351-001-01-3 BRD-K58098351-001-01-3

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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) 2.57 5.23 -7.9 1 2 0 37 232.323 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cytosporic acid Cytosporic acid

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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) 3.08 6.69 -75.85 2 6 -1 115 393.5 8 ↓

Analogs

28569326
28569326

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Popular Name: (3R,8S,9S,10R,14S)-10,17-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3 (3R,8S,9S,10R,14S)-10,17-dimethy…

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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 8.31 -2.42 1 1 0 20 272.432 0 ↓

Analogs

28569326
28569326

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Popular Name: (3S,8S,9S,10R,14S)-10,17-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3 (3S,8S,9S,10R,14S)-10,17-dimethy…

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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 8.25 -2.61 1 1 0 20 272.432 0 ↓

Analogs

35415703
35415703
35415704
35415704
39012979
39012979
40395109
40395109
40848053
40848053

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Popular Name: (6R,8S,9S,10R,14S)-6-hydroxy-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phena (6R,8S,9S,10R,14S)-6-hydroxy-10,…

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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) 3.36 7.65 -6.48 1 2 0 37 286.415 0 ↓

Analogs

5758815
5758815

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phena (8S,9S,10R,13S,14S)-10,13-dimeth…

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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 10.57 -7.97 0 1 0 17 282.427 0 ↓

Analogs

12496631
12496631

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Popular Name: (6R,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclo (6R,8S,9S,10R,13S,14S)-6-hydroxy…

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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) 3.53 7.6 -6.98 1 2 0 37 298.426 0 ↓

Analogs

12496631
12496631

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8S,9S,10R,13R,14S)-6-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthre (6R,8S,9S,10R,13R,14S)-6-hydroxy…

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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 7.04 -7.04 1 2 0 37 284.399 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,13R,14S)-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (8R,9S,10R,13R,14S)-13-methyl-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) 3.89 10.05 -6.42 0 1 0 17 256.389 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,13R,14S)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (8S,13R,14S)-13-methyl-2,6,7,8,1…

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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) 3.55 10.07 -6.7 0 1 0 17 254.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,13S,14S)-13-methyl-17-methylene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phe (8R,9S,10R,13S,14S)-13-methyl-17…

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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) 4.23 10.56 -6.46 0 1 0 17 270.416 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol (9S,13S,14R)-13-methyl-6,9,11,12…

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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) 4.15 8.04 -3.44 1 1 0 20 254.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13S,14S,17S)-N-[1-(4-chlorophenyl)cyclopentyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14, (8S,9S,10R,13S,14S,17S)-N-[1-(4-…

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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) 7.11 15.03 -11.75 1 3 0 46 494.119 3 ↓

Parameters Provided:

ring.id = 153
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 = 153 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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