UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[(1R)-1-methyl-2-(4-methylpyrazol-1-yl)ethy N-(3-cyano-5,6-dihydro-4H-cyclop…

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) 2.17 7.6 -47.96 3 6 1 87 344.464 6 ↓
Mid Mid (pH 6-8) 2.17 6.24 -11.04 2 6 0 83 343.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[(1S)-1-methyl-2-(4-methylpyrazol-1-yl)ethy N-(3-cyano-5,6-dihydro-4H-cyclop…

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) 2.17 7.83 -44.44 3 6 1 87 344.464 6 ↓
Mid Mid (pH 6-8) 2.17 6.64 -11.44 2 6 0 83 343.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]acetamid N-(3-cyano-5,6-dihydro-4H-cyclop…

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) 1.49 6.87 -54.85 3 6 1 87 330.437 6 ↓
Mid Mid (pH 6-8) 1.49 5.52 -10.9 2 6 0 83 329.429 6 ↓

Parameters Provided:

ring.id = 355826
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 = 355826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=355826&filter.purchasability=annotated

Embed Link to Results