UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60219590
60219590
60219593
60219593
60219596
60219596

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,10R,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8S,10R,13R,14R,16S,17S)-17-acet…

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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) 0.66 15.73 -83.88 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.25 -15.31 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.71 -32.71 2 6 1 67 529.749 5 ↓

Analogs

60219593
60219593
60219596
60219596
60219586
60219586

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,10S,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8S,10S,13R,14R,16S,17S)-17-acet…

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) 0.66 15.47 -87.4 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.02 -13.59 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.5 -32.75 2 6 1 67 529.749 5 ↓

Analogs

60219596
60219596
60219586
60219586
60219590
60219590

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,10R,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8R,10R,13R,14R,16S,17S)-17-acet…

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) 0.66 15.83 -89.47 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.38 -16.09 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.84 -34.69 2 6 1 67 529.749 5 ↓

Analogs

60219586
60219586
60219590
60219590
60219593
60219593

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,10S,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8R,10S,13R,14R,16S,17S)-17-acet…

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) 0.66 15.89 -90.72 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.14 -10.25 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.61 -34.5 2 6 1 67 529.749 5 ↓

Parameters Provided:

ring.id = 198309
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 = 198309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198309&filter.purchasability=annotated

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