UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37810431
37810431
37810432
37810432
37810433
37810433
37810434
37810434
37810437
37810437

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-2-carboxamide (2S)-N-methyl-N-[(3R)-tetrahydro…

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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) 0.99 5 -41.19 2 3 1 37 229.369 2 ↓
Hi High (pH 8-9.5) 0.99 3.82 -7.49 1 3 0 32 228.361 2 ↓

Analogs

37810431
37810431
37810432
37810432
37810433
37810433
37810434
37810434
37810437
37810437

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-2-carboxamide (2S)-N-methyl-N-[(3S)-tetrahydro…

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) 0.99 5.05 -39.73 2 3 1 37 229.369 2 ↓
Hi High (pH 8-9.5) 0.99 3.88 -7.63 1 3 0 32 228.361 2 ↓

Analogs

37810431
37810431
37810432
37810432
37810433
37810433
37810434
37810434
37810437
37810437

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-2-carboxamide (2R)-N-methyl-N-[(3R)-tetrahydro…

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) 0.99 4.99 -37.94 2 3 1 37 229.369 2 ↓
Hi High (pH 8-9.5) 0.99 3.79 -6.83 1 3 0 32 228.361 2 ↓

Analogs

37810431
37810431
37810432
37810432
37810433
37810433
37810434
37810434
37810437
37810437

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-2-carboxamide (2R)-N-methyl-N-[(3S)-tetrahydro…

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) 0.99 5.06 -38.31 2 3 1 37 229.369 2 ↓
Hi High (pH 8-9.5) 0.99 3.86 -7.11 1 3 0 32 228.361 2 ↓

Parameters Provided:

ring.id = 543252
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 = 543252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543252&filter.purchasability=annotated

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