UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6aR,10aS)-2-hydroxy-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenanthr (6aR,10aS)-2-hydroxy-6,6-dimethy…

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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) 5.83 11.16 -9.55 2 3 0 49 391.555 5 ↓
Lo Low (pH 4.5-6) 5.83 11.44 -48.11 3 3 1 54 392.563 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aS)-2-hydroxy-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenanthr (6aR,10aS)-2-hydroxy-6,6-dimethy…

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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) 5.83 11.16 -9.36 2 3 0 49 391.555 5 ↓
Lo Low (pH 4.5-6) 5.83 11.44 -47.81 3 3 1 54 392.563 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aR)-2-hydroxy-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenanthr (6aR,10aR)-2-hydroxy-6,6-dimethy…

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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) 5.83 11.14 -11.36 2 3 0 49 391.555 5 ↓
Lo Low (pH 4.5-6) 5.83 11.47 -45.93 3 3 1 54 392.563 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aR)-2-hydroxy-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenanthr (6aR,10aR)-2-hydroxy-6,6-dimethy…

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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) 5.83 11.14 -11.3 2 3 0 49 391.555 5 ↓
Lo Low (pH 4.5-6) 5.83 11.47 -45.57 3 3 1 54 392.563 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aS)-2-hydroxy-5,6,6-trimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10a-tetrahydro-6aH-phena (6aR,10aS)-2-hydroxy-5,6,6-trime…

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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) 6.07 12.78 -9.51 1 3 0 41 405.582 5 ↓
Lo Low (pH 4.5-6) 6.07 12.94 -44.4 2 3 1 42 406.59 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aS)-2-hydroxy-5,6,6-trimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10a-tetrahydro-6aH-phena (6aR,10aS)-2-hydroxy-5,6,6-trime…

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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) 6.07 12.78 -9.46 1 3 0 41 405.582 5 ↓
Lo Low (pH 4.5-6) 6.07 12.93 -44.18 2 3 1 42 406.59 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aR)-2-hydroxy-5,6,6-trimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10a-tetrahydro-6aH-phena (6aR,10aR)-2-hydroxy-5,6,6-trime…

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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) 6.07 12.58 -11.68 1 3 0 41 405.582 5 ↓
Lo Low (pH 4.5-6) 6.07 12.89 -42.64 2 3 1 42 406.59 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aR)-2-hydroxy-5,6,6-trimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10a-tetrahydro-6aH-phena (6aR,10aR)-2-hydroxy-5,6,6-trime…

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Activity (Go SEA)

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) 6.07 12.58 -11.6 1 3 0 41 405.582 5 ↓
Lo Low (pH 4.5-6) 6.07 12.89 -42.23 2 3 1 42 406.59 5 ↓

Parameters Provided:

ring.id = 197143
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 = 197143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197143&filter.purchasability=annotated

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