UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aR,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro (3aR,4S,4aR,8aS,9aS)-4-[(E)-2-[5…

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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) 5.03 14.23 -11.84 0 3 0 39 391.486 3 ↓
Lo Low (pH 4.5-6) 5.03 14.57 -46.92 1 3 1 40 392.494 3 ↓

Analogs

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Popular Name: (3aR,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(2,5-dichlorophenyl)-2-pyridyl]vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decah (3aR,4S,4aR,8aS,9aS)-4-[(E)-2-[5…

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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) 6.17 15.2 -10.01 0 3 0 39 442.386 3 ↓
Lo Low (pH 4.5-6) 6.17 15.58 -45.28 1 3 1 40 443.394 3 ↓

Analogs

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Popular Name: 3-[6-[(E)-2-[(3aR,4S,4aR,8aS,9aS)-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]benzofuran-4-yl 3-[6-[(E)-2-[(3aR,4S,4aR,8aS,9aS…

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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) 4.62 14.55 -13.99 0 4 0 63 398.506 3 ↓
Lo Low (pH 4.5-6) 4.62 14.89 -54.83 1 4 1 64 399.514 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(2,5-dichlorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8 (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-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) 6.64 15.69 -8.87 0 3 0 39 456.413 3 ↓
Lo Low (pH 4.5-6) 6.64 16.02 -42.8 1 3 1 40 457.421 3 ↓

Analogs

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Popular Name: 2-[6-[(E)-2-[(3aR,4S,4aR,8aS,9aS)-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]benzofuran-4-yl 2-[6-[(E)-2-[(3aR,4S,4aR,8aS,9aS…

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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 14.43 -14.3 0 4 0 63 398.506 3 ↓
Lo Low (pH 4.5-6) 4.59 14.8 -49.3 1 4 1 64 399.514 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(4-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9, (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-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) 5.53 14.72 -10.32 0 3 0 39 405.513 3 ↓
Lo Low (pH 4.5-6) 5.53 15.06 -49.57 1 3 1 40 406.521 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9, (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-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) 5.50 14.72 -10.5 0 3 0 39 405.513 3 ↓
Lo Low (pH 4.5-6) 5.50 15.06 -47.08 1 3 1 40 406.521 3 ↓

Analogs

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Popular Name: (3R,3aR,4aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5,8a-dime (3R,3aR,4aR,5R,8aR,9aR)-4a-hydro…

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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) 2.78 7.45 -10.86 1 7 0 71 472.626 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5,8a-dime (3R,3aR,4aS,5R,8aR,9aR)-4a-hydro…

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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) 2.78 7.97 -9.62 1 7 0 71 472.626 5 ↓

Parameters Provided:

ring.id = 194387
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 = 194387 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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