UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42891931
42891931

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Popular Name: 2-(1,2,4a-trimethyl-5-methylene-decalin-1-yl)ethyl-hydroxy-methyl-BLAH 2-(1,2,4a-trimethyl-5-methylene-…

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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) 5.14 0.22 -14.11 1 6 0 67 423.605 3 ↓

Analogs

42891931
42891931

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Popular Name: 2-(1,2,4a-trimethyl-5-methylene-decalin-1-yl)ethyl-hydroxy-methyl-BLAH 2-(1,2,4a-trimethyl-5-methylene-…

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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) 5.14 0.38 -13.92 1 6 0 67 423.605 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylene-decalin-1-yl]formamide N-[(1R,2S,4aR,8aS)-2-isopropyl-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) 4.59 8.3 -5.15 1 2 0 29 249.398 2 ↓

Analogs

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Popular Name: (2E)-2-[2-[(1S,2S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]ethylidene]butanedial (2E)-2-[2-[(1S,2S,4aS,8aR)-1,2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 1600 0.37 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 3300 0.35 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 3300 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3300 0.35 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1600 0.37 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 3300 0.35 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) 5.19 9.49 -11.43 0 2 0 34 302.458 5 ↓

Analogs

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Popular Name: [(Z)-5-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-3-(acetoxymethyl)-4-hydroxy-pent- [(Z)-5-[(1S,2R,4aS,8aR)-1,2,4a-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 2500 0.27 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 2500 0.27 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 2500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2500 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2500 0.27 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 2500 0.27 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) 4.78 13.24 -12.27 0 5 0 70 406.563 10 ↓

Analogs

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Popular Name: [(Z)-5-[(1S,2S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-3-(acetoxymethyl)-4-hydroxy-pent- [(Z)-5-[(1S,2S,4aS,8aR)-1,2,4a-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 2500 0.27 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 2500 0.27 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 2500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2500 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2500 0.27 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 2500 0.27 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) 4.78 12.82 -12.21 0 5 0 70 406.563 10 ↓

Analogs

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Popular Name: (E)-5-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-3-acetyl-pent-3-enal (E)-5-[(1S,2R,4aS,8aR)-1,2,4a-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 1600 0.35 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 1600 0.35 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1600 0.35 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1600 0.35 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1600 0.35 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) 4.92 10.78 -7.66 0 2 0 34 316.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-5-[(1S,2S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-3-acetyl-pent-3-enal (E)-5-[(1S,2S,4aS,8aR)-1,2,4a-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 1600 0.35 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 1600 0.35 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1600 0.35 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1600 0.35 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1600 0.35 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) 4.92 10.25 -8 0 2 0 34 316.485 5 ↓

Analogs

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Popular Name: (2S,3E)-3-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]ethylidene]butane-1,2,4-trio (2S,3E)-3-[2-[(1S,2R,4aS,8aR)-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 3700 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3700 0.33 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) 3.37 2.43 -6.61 3 3 0 61 322.489 5 ↓

Analogs

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Popular Name: (2S,3E)-3-[2-[(1S,2S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]ethylidene]butane-1,2,4-trio (2S,3E)-3-[2-[(1S,2S,4aS,8aR)-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 3700 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3700 0.33 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) 3.37 1.9 -5.62 3 3 0 61 322.489 5 ↓

Analogs

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Popular Name: [(E)-4-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-2-[(1S)-1,2-diacetoxyethyl]but-2- [(E)-4-[(1S,2R,4aR,8aR)-1,2,4a-t…

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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 15.3 -12.83 0 6 0 79 448.6 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E)-4-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-2-[(1S)-1,2-diacetoxyethyl]but-2- [(E)-4-[(1S,2S,4aR,8aR)-1,2,4a-t…

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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 15.23 -12.48 0 6 0 79 448.6 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E)-4-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-2-[(1S)-1,2-diacetoxyethyl]but-2- [(E)-4-[(1S,2R,4aS,8aR)-1,2,4a-t…

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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 15.35 -13.18 0 6 0 79 448.6 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E)-4-[(1S,2S,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-2-[(1S)-1,2-diacetoxyethyl]but-2- [(E)-4-[(1S,2S,4aS,8aR)-1,2,4a-t…

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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 14.43 -12.13 0 6 0 79 448.6 11 ↓

Analogs

28639179
28639179

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Popular Name: [6-[(Z)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyldecalin-1-ylidene]methyl]-2-formyl-3,4-dihydroxy-phenyl] [6-[(Z)-[(2S,4aS,8aS)-2,5,5,8a-t…

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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) 2.64 4.63 -49.34 2 7 -1 124 437.534 4 ↓
Hi High (pH 8-9.5) 2.64 5.69 -115.75 1 7 -2 127 436.526 4 ↓

Analogs

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Popular Name: (2R,4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-purin-9-ium-7-yl)-3-methyl-pent-3-enyl]-5,6,8a-trimeth (2R,4aS,5R,6S,8aR)-5-[(E)-5-(6-a…

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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) 0.72 13.31 -38.12 3 6 1 81 438.64 5 ↓

Parameters Provided:

ring.id = 246012
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 = 246012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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