UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-4-hydroxy-1-methyl-butyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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 5.06 -5.84 3 3 0 61 374.565 5 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-5-hydroxy-1-methyl-pentyl]-7a-methyl-2,3,3a,5,6,7 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 5.49 6.66 -5.7 3 3 0 61 416.646 7 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5, (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 6.30 8.03 -5.01 3 3 0 61 444.7 7 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-(3-hydroxypropyl)-1-methyl-hexyl]-7a-methyl-2,3,3a,5,6, (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 6.56 8.21 -5.81 3 3 0 61 444.7 9 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-butyl-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5, (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 7.37 9.57 -5 3 3 0 61 472.754 9 ↓

Analogs

3917141
3917141

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1-methyl-pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro- (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 4.75 5.84 -5.83 3 3 0 61 388.592 6 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-4-hydroxy-1-methyl-butyl]-7a-methyl-2,3,3a,5,6,7- (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 5.22 5.87 -5.61 3 3 0 61 402.619 6 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-4-hydroxy-1,4-dimethyl-pentyl]-7a-methyl-2,3,3a,5 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 6.03 7.23 -4.82 3 3 0 61 430.673 6 ↓

Analogs

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Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-(2-hydroxyethyl)-1-methyl-hexyl]-7a-methyl-2,3,3a,5,6,7 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 6.29 7.43 -5.57 3 3 0 61 430.673 8 ↓

Parameters Provided:

ring.id = 188598
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 = 188598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188598&filter.purchasability=annotated

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