UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8382353
8382353
8382354
8382354

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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) 6.88 11.93 -8.45 0 5 0 68 510.763 6 ↓

Analogs

8382353
8382353
8382354
8382354

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) 6.88 12.1 -8.65 0 5 0 68 510.763 6 ↓

Analogs

8382353
8382353
8382354
8382354

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) 6.88 12.13 -8.68 0 5 0 68 510.763 6 ↓

Analogs

8382353
8382353
8382354
8382354

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) 6.88 11.96 -8.43 0 5 0 68 510.763 6 ↓

Analogs

33834014
33834014
5761206
5761206
5761217
5761217
5761432
5761432

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Popular Name: (5S,9S,10R,13S,14S,17S)-17-[(1S)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15 (5S,9S,10R,13S,14S,17S)-17-[(1S)…

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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) 8.47 16.01 -4.22 0 1 0 17 424.713 4 ↓

Analogs

33834014
33834014
5761206
5761206
5761217
5761217
5761432
5761432

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S,10R,13S,14S,17S)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15 (5S,9S,10R,13S,14S,17S)-17-[(1R)…

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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) 8.47 15.97 -3.99 0 1 0 17 424.713 4 ↓

Analogs

33834014
33834014
5761206
5761206
5761217
5761217
5761432
5761432

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S,10R,13S,14S,17R)-17-[(1S)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15 (5S,9S,10R,13S,14S,17R)-17-[(1S)…

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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) 8.47 15.97 -4.8 0 1 0 17 424.713 4 ↓

Analogs

33834014
33834014
5761206
5761206
5761217
5761217
5761432
5761432

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9S,10R,13S,14S,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15 (5S,9S,10R,13S,14S,17R)-17-[(1R)…

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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) 8.47 15.95 -4.93 0 1 0 17 424.713 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[5-(2-methylpropanoyl)-1H-pyrrol-3-yl]-1,2,5,6,9 (5R,9R,10R,13S,14S,17R)-4,4,10,1…

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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) 6.34 14.2 -12.68 1 3 0 50 449.679 3 ↓

Analogs

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Popular Name: (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)tetrahydrofuran- (5R,9R,10R,13S,14S,17S)-4,4,10,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 6070 0.23 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 3640 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 5100 0.23 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 4020 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4020 0.24 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 6070 0.23 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3640 0.24 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 5100 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) 7.54 14.29 -5.85 0 2 0 26 438.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)tetrahydrofuran- (5S,9R,10R,13S,14S,17S)-4,4,10,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 6070 0.23 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 3640 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 5100 0.23 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 4020 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4020 0.24 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 6070 0.23 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3640 0.24 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 5100 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) 7.54 14.05 -5.94 0 2 0 26 438.696 2 ↓

Analogs

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Popular Name: (5R,9R,10R,13S,14S,17S)-17-[(E,1S)-5-methoxy-1,5-dimethyl-hex-3-enyl]-4,4,10,13,14-pentamethyl-1,2,5 (5R,9R,10R,13S,14S,17S)-17-[(E,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) 7.72 15.11 -5.4 0 2 0 26 454.739 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R,10R,13S,14S,17S)-17-[(E,1S)-5-methoxy-1,5-dimethyl-hex-3-enyl]-4,4,10,13,14-pentamethyl-1,2,5 (5S,9R,10R,13S,14S,17S)-17-[(E,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) 7.72 14.95 -5.39 0 2 0 26 454.739 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5S)-5-(2-methylprop-1-enyl)tetrahydrofuran- (5R,9R,10R,13S,14S,17S)-4,4,10,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 4730 0.23 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 3820 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 5810 0.23 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 4290 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4290 0.23 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 4730 0.23 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3820 0.24 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 5810 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) 7.54 14.28 -6.02 0 2 0 26 438.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5S)-5-(2-methylprop-1-enyl)tetrahydrofuran- (5S,9R,10R,13S,14S,17S)-4,4,10,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 4730 0.23 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 3820 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 5810 0.23 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 4290 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4290 0.23 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 4730 0.23 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3820 0.24 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 5810 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) 7.54 14.08 -5.9 0 2 0 26 438.696 2 ↓

Parameters Provided:

ring.id = 145348
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 = 145348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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