UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(acetoxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamet [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 8.11 18.55 -9.07 0 6 0 70 592.865 6 ↓
Lo Low (pH 4.5-6) 8.11 18.96 -34.32 1 6 1 72 593.873 6 ↓

Analogs

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Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-methoxycarbonyl-1-[1-(methoxymethyl)vinyl]-5a,5b,8,8 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 7.42 17.4 -9.73 0 7 0 80 608.864 7 ↓
Lo Low (pH 4.5-6) 7.42 17.91 -39.14 1 7 1 81 609.872 7 ↓

Analogs

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Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(1R)-1-methyl-2- [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 6.79 13.58 -9.09 1 6 0 81 566.827 5 ↓
Lo Low (pH 4.5-6) 6.79 14.03 -38.03 2 6 1 83 567.835 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(1R)-1-methyl-2- [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 6.79 13.67 -9.03 1 6 0 81 566.827 5 ↓
Lo Low (pH 4.5-6) 6.79 14.13 -35.82 2 6 1 83 567.835 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 7.42 14.5 -6.27 1 5 0 64 550.828 4 ↓
Lo Low (pH 4.5-6) 7.42 14.96 -33 2 5 1 66 551.836 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11b…

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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) 9.12 16.79 -7.39 1 4 0 56 602.9 7 ↓

Analogs

3978802
3978802

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Popular Name: (1S,3aR,5aS,5bS,7aS,9R,11aS,11bS,13aS,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3, (1S,3aR,5aS,5bS,7aS,9R,11aS,11bS…

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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) 7.04 11.79 -56.95 1 3 -1 60 455.703 2 ↓
Lo Low (pH 4.5-6) 7.04 9.87 -6.46 2 3 0 58 456.711 2 ↓

Analogs

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Popular Name: 18211-63-7; C08631; Messagenin 18211-63-7; C08631; Messagenin

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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) 5.52 7.97 -7.67 2 3 0 58 444.7 2 ↓

Analogs

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Popular Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR…

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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) 8.10 17.04 -53.33 0 4 -1 66 511.767 5 ↓
Lo Low (pH 4.5-6) 8.10 15.11 -8.02 1 4 0 64 512.775 5 ↓

Analogs

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Popular Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-[1-[[2-(4-hydroxyphenyl)ethylamino] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR…

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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) 7.31 10.31 -52.52 5 4 1 77 578.902 7 ↓

Analogs

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Popular Name: 2-[2-[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-9-(2-methoxyethylamino)-5a,5b,8 2-[2-[(1R,3aS,5aR,5bR,7aR,9R,11a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-3-O A375 (cluster #3 Of 3), Other Other 4000 0.19 Functional ≤ 10μM
Z80113-1-O Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other Other 5000 0.19 Functional ≤ 10μM
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 2000 0.20 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 8000 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 4000 0.19 Functional ≤ 10μM
Z80113 Z80113 Daoy (Medulloblastoma Cells) 5000 0.19 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2000 0.20 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 8000 0.18 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) 5.76 8.47 -89.11 6 5 2 83 560.908 10 ↓
Hi High (pH 8-9.5) 5.76 7.57 -40.56 5 5 1 78 559.9 10 ↓

Analogs

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Popular Name: 4-[2-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pe 4-[2-[[(1R,3aS,5aR,5bR,7aR,9R,11…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-3-O A375 (cluster #3 Of 3), Other Other 6000 0.17 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6000 0.17 Functional ≤ 10μM
Z80354-2-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 4000 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 6000 0.17 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6000 0.17 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 4000 0.18 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) 8.35 11.19 -51.81 5 4 1 77 578.902 6 ↓

Analogs

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Popular Name: (1R,3aS,5aR,5bR,7aR,9R,11aS,11bR,12R,13aR,13bR)-9,12-dihydroxy-1-isopropenyl-5a,5b,8,8,11a-pentameth (1R,3aS,5aR,5bR,7aR,9R,11aS,11bR…

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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) 6.13 9.25 -46.05 2 4 -1 81 471.702 2 ↓
Lo Low (pH 4.5-6) 6.13 7.58 -6.2 3 4 0 78 472.71 2 ↓

Parameters Provided:

ring.id = 38633
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 = 38633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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