UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-3-[(1S,6R)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-…

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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) 4.28 10 -49.2 1 6 -1 85 439.605 7 ↓
Lo Low (pH 4.5-6) 4.28 10.07 -16.32 2 6 0 83 440.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-…

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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) 4.28 10.12 -49.21 1 6 -1 85 439.605 7 ↓
Lo Low (pH 4.5-6) 4.28 10.18 -16.36 2 6 0 83 440.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-…

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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) 4.28 10.11 -49.19 1 6 -1 85 439.605 7 ↓
Lo Low (pH 4.5-6) 4.28 10.18 -16.34 2 6 0 83 440.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-3-[(1R,6S)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2Z,5S)-2-[(Z)-[(E)-1-methyl-…

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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) 4.28 10.01 -48.76 1 6 -1 85 439.605 7 ↓
Lo Low (pH 4.5-6) 4.28 10.08 -16.2 2 6 0 83 440.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-3-[(1S,6R)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-…

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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) 4.22 10.9 -55.73 1 9 -1 131 484.602 8 ↓
Lo Low (pH 4.5-6) 4.22 10.99 -23.45 2 9 0 129 485.61 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-…

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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) 4.22 11.04 -55.99 1 9 -1 131 484.602 8 ↓
Lo Low (pH 4.5-6) 4.22 11.13 -23.58 2 9 0 129 485.61 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-…

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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) 4.22 11.03 -55.93 1 9 -1 131 484.602 8 ↓
Lo Low (pH 4.5-6) 4.22 11.12 -23.51 2 9 0 129 485.61 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-3-[(1R,6S)-2,2,6-trimethylcyclohexyl]prop-2-enylidene]hydrazono]-4-o 2-[(2E,5S)-2-[(E)-[(E)-1-methyl-…

Find On: PubMed — Wikipedia — Google

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) 4.22 10.93 -57.14 1 9 -1 131 484.602 8 ↓
Lo Low (pH 4.5-6) 4.22 11.02 -23.81 2 9 0 129 485.61 8 ↓

Parameters Provided:

ring.id = 60722
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 = 60722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60722&filter.purchasability=annotated

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