UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35858860
35858860
35858863
35858863
35858865
35858865
35858867
35858867
35860919
35860919

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Popular Name: (2S)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-acetylpiperazin-1-yl)butan (2S)-2-[[(1S)-2-acetyl-1-phenyl-…

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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) 2.38 11.82 -26.03 0 7 0 70 463.578 5 ↓

Analogs

35858860
35858860
35858863
35858863
35858865
35858865
35858867
35858867
35860919
35860919

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-acetylpiperazin-1-yl)butan (2R)-2-[[(1S)-2-acetyl-1-phenyl-…

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) 2.38 11.84 -21.27 0 7 0 70 463.578 5 ↓

Analogs

35858860
35858860
35858863
35858863
35858865
35858865
35858867
35858867
35860919
35860919

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-acetylpiperazin-1-yl)butan (2S)-2-[[(1R)-2-acetyl-1-phenyl-…

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) 2.38 11.66 -23.63 0 7 0 70 463.578 5 ↓

Analogs

35858860
35858860
35858863
35858863
35858865
35858865
35858867
35858867
35860919
35860919

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-acetylpiperazin-1-yl)butan (2R)-2-[[(1R)-2-acetyl-1-phenyl-…

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) 2.38 11.66 -24.12 0 7 0 70 463.578 5 ↓

Parameters Provided:

ring.id = 555961
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 = 555961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=555961&filter.purchasability=annotated

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