UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9, (3R,3aS,4R,4aR,5R,9aR)-4-hydroxy…

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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) 3.35 10.3 -9.66 1 5 0 53 424.585 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9, (3R,3aS,4R,4aR,5S,9aR)-4-hydroxy…

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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) 3.35 10.18 -9.72 1 5 0 53 424.585 3 ↓

Analogs

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Popular Name: (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(3,…

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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) 3.75 10.85 -9.73 1 5 0 53 438.612 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(3,…

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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) 3.75 10.72 -9.83 1 5 0 53 438.612 3 ↓

Analogs

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Popular Name: (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethy (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(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) 3.98 11.47 -9.4 1 5 0 53 459.03 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethy (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(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) 3.98 11.33 -9.56 1 5 0 53 459.03 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(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) 3.75 11.63 -9.14 1 5 0 53 438.612 3 ↓
Mid Mid (pH 6-8) 3.75 11.74 -33.82 2 5 1 54 439.62 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(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) 3.75 13.82 -7.67 1 5 0 53 438.612 3 ↓
Mid Mid (pH 6-8) 3.75 13.76 -41.57 2 5 1 54 439.62 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]-3 (3S,3aS,4R,4aR,5S,9aR)-4-hydroxy…

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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) 3.68 10.27 -9.93 1 5 0 53 438.612 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a (3R,3aS,4R,4aR,5R,9aR)-3-[[4-(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) 3.75 11.65 -9.15 1 5 0 53 438.612 3 ↓
Mid Mid (pH 6-8) 3.75 11.74 -33.71 2 5 1 54 439.62 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a (3R,3aS,4R,4aR,5S,9aR)-3-[[4-(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) 3.75 11.49 -9.28 1 5 0 53 438.612 3 ↓
Mid Mid (pH 6-8) 3.75 11.58 -33.91 2 5 1 54 439.62 3 ↓

Parameters Provided:

ring.id = 194913
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 = 194913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194913&filter.purchasability=annotated

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