UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26156385
26156385
26156393
26156393
26156400
26156400

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Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aR,4R,5R,6aR)-5-hydrox…

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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) 4.10 10.06 -51.95 2 4 -1 81 409.546 7 ↓
Lo Low (pH 4.5-6) 4.10 8.94 -13.73 3 4 0 78 410.554 7 ↓

Analogs

26156385
26156385
26156393
26156393
26156400
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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) 4.10 10.25 -51.55 2 4 -1 81 409.546 7 ↓
Lo Low (pH 4.5-6) 4.10 9.13 -13.98 3 4 0 78 410.554 7 ↓

Analogs

26156385
26156385
26156393
26156393
26156400
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aR,4R,5R,6aS)-5-hydrox…

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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) 4.10 10.08 -51.3 2 4 -1 81 409.546 7 ↓
Lo Low (pH 4.5-6) 4.10 8.96 -13.49 3 4 0 78 410.554 7 ↓

Analogs

26156385
26156385
26156393
26156393
26156400
26156400

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methylindan-2-yl)prop-1-enyl]-3,3a,4,5,6, (5E)-5-[(3aS,4R,5R,6aS)-5-hydrox…

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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) 4.10 10.1 -51.45 2 4 -1 81 409.546 7 ↓
Lo Low (pH 4.5-6) 4.10 8.98 -13.55 3 4 0 78 410.554 7 ↓

Analogs

26146732
26146732
26146740
26146740
26146748
26146748

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aR,5E,6aR)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aR,5E,6aR)-1-[(E,3S)-3-h…

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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 7.3 -10.64 3 3 0 61 382.544 7 ↓

Analogs

26146740
26146740
26146748
26146748
26146722
26146722

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aS,5E,6aR)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aS,5E,6aR)-1-[(E,3S)-3-h…

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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 7.4 -10.89 3 3 0 61 382.544 7 ↓

Analogs

26146748
26146748
26146722
26146722
26146732
26146732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aR,5E,6aS)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aR,5E,6aS)-1-[(E,3S)-3-h…

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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 7.25 -10.95 3 3 0 61 382.544 7 ↓

Analogs

26146722
26146722
26146732
26146732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxy-3-indan-2-yl-prop-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6 (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-h…

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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 7.4 -11.15 3 3 0 61 382.544 7 ↓

Analogs

26149035
26149035

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-3-[(2S)-5-nitroindan-2-yl]prop-1-enyl]-3,3a,4, (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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) 3.79 11.29 -53.13 2 7 -1 126 440.516 8 ↓
Lo Low (pH 4.5-6) 3.79 9.31 -15.15 3 7 0 124 441.524 8 ↓

Parameters Provided:

ring.id = 148581
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 = 148581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148581&filter.purchasability=annotated

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