UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]met N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 3.66 6.01 -30.73 2 3 1 29 267.437 5 ↓
Hi High (pH 8-9.5) 3.67 6.95 -30.44 2 3 1 26 267.437 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[[(2R)-tetrahydrofuran-2-yl]met N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 3.66 5.49 -29.19 2 3 1 29 267.437 5 ↓
Hi High (pH 8-9.5) 3.67 6.66 -29.88 2 3 1 26 267.437 5 ↓

Analogs

36770127
36770127
36770129
36770129
22911431
22911431
22911435
22911435

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-1-[(2S)-tetrahydrofuran- N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 3.29 4.91 -29.04 2 3 1 29 253.41 4 ↓
Hi High (pH 8-9.5) 3.29 6.26 -31.11 2 3 1 26 253.41 4 ↓

Analogs

36770127
36770127
36770129
36770129
22911431
22911431
22911435
22911435

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-1-[(2R)-tetrahydrofuran- N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,…

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) 3.29 4.91 -29.41 2 3 1 29 253.41 4 ↓
Hi High (pH 8-9.5) 3.29 6.24 -31.62 2 3 1 26 253.41 4 ↓

Parameters Provided:

ring.id = 542521
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 = 542521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=542521&filter.purchasability=annotated

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