UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19411304
19411304
19411306
19411306

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-bis[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-2-carboxamide (2S)-N,N-bis[[(2S)-tetrahydrofur…

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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) 1.09 5.27 -37.05 2 5 1 55 297.419 5 ↓
Hi High (pH 8-9.5) 1.09 4 -8.31 1 5 0 51 296.411 5 ↓

Analogs

19411304
19411304
19411306
19411306

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-bis[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-2-carboxamide (2R)-N,N-bis[[(2S)-tetrahydrofur…

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) 1.09 5.18 -36.34 2 5 1 55 297.419 5 ↓
Hi High (pH 8-9.5) 1.09 4.05 -8.9 1 5 0 51 296.411 5 ↓

Analogs

19411304
19411304
19411306
19411306

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-2-carboxa (2S)-N-[[(2R)-tetrahydrofuran-2-…

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) 1.09 5.26 -37.24 2 5 1 55 297.419 5 ↓
Hi High (pH 8-9.5) 1.09 4.01 -10.86 1 5 0 51 296.411 5 ↓

Analogs

19411304
19411304
19411306
19411306

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-2-carboxa (2R)-N-[[(2R)-tetrahydrofuran-2-…

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) 1.09 5.23 -36.99 2 5 1 55 297.419 5 ↓
Hi High (pH 8-9.5) 1.09 4.4 -11.65 1 5 0 51 296.411 5 ↓

Parameters Provided:

ring.id = 578613
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 = 578613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=578613&filter.purchasability=annotated

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