UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-(diethylaminomethylene)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimeth [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-(…

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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) 2.23 7.73 -14.36 2 9 0 123 503.592 7 ↓
Mid Mid (pH 6-8) 2.23 8.78 -53.01 1 9 -1 125 502.584 7 ↓

Analogs

38269708
38269708

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Popular Name: (1S,3aR,6Z,9S,9aR,10R,11aS)-6-(diethylaminomethylene)-1,5,10-trihydroxy-9-(methoxymethyl)-9a,11a-dim (1S,3aR,6Z,9S,9aR,10R,11aS)-6-(d…

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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) 1.53 4.12 -15.91 3 8 0 117 461.555 5 ↓
Hi High (pH 8-9.5) 1.53 5.7 -108.36 1 8 -2 122 459.539 5 ↓
Mid Mid (pH 6-8) 1.53 4.92 -62.01 2 8 -1 119 460.547 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[tert-butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)- [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[…

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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) 2.67 8.7 -58.42 1 9 -1 125 516.611 6 ↓
Mid Mid (pH 6-8) 2.67 7.88 -13.4 2 9 0 123 517.619 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[[tert-butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)- [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[…

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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) 2.67 8.68 -55.56 1 9 -1 125 516.611 6 ↓
Mid Mid (pH 6-8) 2.67 7.85 -12.94 2 9 0 123 517.619 6 ↓

Analogs

42875406
42875406

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Popular Name: [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11 [(1S,3aS,6Z,9S,9aR,10R,11aS)-6-[…

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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) 2.92 9.46 -54.46 1 9 -1 125 516.611 8 ↓
Mid Mid (pH 6-8) 2.92 8.67 -11.37 2 9 0 123 517.619 8 ↓

Analogs

42875406
42875406

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[[butyl(methyl)amino]methylene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11 [(1S,3aR,6Z,9S,9aR,10R,11aS)-6-[…

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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) 2.92 9.41 -51.86 1 9 -1 125 516.611 8 ↓
Mid Mid (pH 6-8) 2.92 8.6 -11.04 2 9 0 123 517.619 8 ↓

Analogs

38270675
38270675

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Popular Name: [(1S,3aS,6Z,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-6-(pyrrolidin [(1S,3aS,6Z,9S,9aR,10R,11aS)-1,5…

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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) 1.88 7.25 -14.14 2 9 0 123 501.576 5 ↓
Mid Mid (pH 6-8) 1.88 8.05 -58.99 1 9 -1 125 500.568 5 ↓

Analogs

38270675
38270675

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aR,6Z,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-6-(pyrrolidin [(1S,3aR,6Z,9S,9aR,10R,11aS)-1,5…

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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) 1.88 7.23 -13.74 2 9 0 123 501.576 5 ↓
Mid Mid (pH 6-8) 1.88 8 -56.16 1 9 -1 125 500.568 5 ↓

Analogs

35904345
35904345

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Popular Name: [(3aS,6E,9S,9aR,10R,11aS)-6-[(diallylamino)methylene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1, [(3aS,6E,9S,9aR,10R,11aS)-6-[(di…

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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) 2.58 12.76 -43.19 0 9 -1 122 524.59 9 ↓
Mid Mid (pH 6-8) 2.58 12.01 -13.67 1 9 0 119 525.598 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methyl-amino]methylene]-1,5,10-trihydroxy-9- (1S,3aS,6Z,9S,9aR,10R,11aS)-6-[[…

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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) 1.08 6.89 -76.26 3 9 0 124 504.624 7 ↓
Mid Mid (pH 6-8) 1.08 6.09 -52.31 4 9 1 121 505.632 7 ↓
Mid Mid (pH 6-8) 1.08 6.04 -71.93 3 9 0 124 504.624 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3aS,6E,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-6-(morpholinomethylene) [(1S,3aS,6E,9S,9aR,10R,11aS)-1,5…

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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) 1.33 7.14 -54.23 1 10 -1 135 516.567 5 ↓
Mid Mid (pH 6-8) 1.33 6.32 -14.7 2 10 0 132 517.575 5 ↓

Parameters Provided:

ring.id = 76952
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 = 76952 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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