UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12146209
12146209
12146259
12146259

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Popular Name: (6aS)-5-[2-[(3S)-3-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]b (6aS)-5-[2-[(3S)-3-(hydroxymethy…

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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) 0.02 5.14 -16.5 1 7 0 81 371.437 3 ↓

Analogs

12146209
12146209
12146259
12146259

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Popular Name: (6aS)-5-[2-[(3R)-3-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]b (6aS)-5-[2-[(3R)-3-(hydroxymethy…

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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) 0.02 5.15 -17.5 1 7 0 81 371.437 3 ↓

Analogs

12146281
12146281
12146266
12146266

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Popular Name: ethyl ethyl

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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) 0.89 9.53 -24.62 0 8 0 87 413.474 5 ↓

Analogs

12146281
12146281
12146266
12146266

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Popular Name: ethyl ethyl

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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) 0.89 9.53 -24.25 0 8 0 87 413.474 5 ↓

Analogs

4984951
4984951
4984961
4984961

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Popular Name: ethyl ethyl

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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) 0.89 9.54 -23.77 0 8 0 87 413.474 5 ↓

Analogs

4984937
4984937
20674414
20674414
20674411
20674411

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Popular Name: N-[1-[2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]-4-piperid N-[1-[2-[(6aS)-6,11-dioxo-6a,7,8…

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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) 0.30 6.61 -17.47 1 8 0 90 452.433 4 ↓

Parameters Provided:

ring.id = 603845
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 = 603845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603845&filter.purchasability=annotated

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