UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-1-[(5R)-3-(2-furyl)-5-(2-thienyl)-4,5-dihydropyrazol-1-yl]butan-1-one 2-ethyl-1-[(5R)-3-(2-furyl)-5-(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) 4.17 8.92 -8.71 0 4 0 46 316.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-1-[(5S)-3-(2-furyl)-5-(2-thienyl)-4,5-dihydropyrazol-1-yl]butan-1-one 2-ethyl-1-[(5S)-3-(2-furyl)-5-(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) 4.17 8.99 -8.97 0 4 0 46 316.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-5-(2-furyl)-3-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-[isopentyl(methyl)amino]ethanone 1-[(3S)-5-(2-furyl)-3-(2-thienyl…

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) 3.72 10.51 -35.02 1 5 1 50 360.503 7 ↓
Hi High (pH 8-9.5) 3.72 8.24 -8.95 0 5 0 49 359.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-5-(2-furyl)-3-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-[isopentyl(methyl)amino]ethanone 1-[(3R)-5-(2-furyl)-3-(2-thienyl…

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) 3.72 10.51 -35.11 1 5 1 50 360.503 7 ↓
Hi High (pH 8-9.5) 3.72 8.24 -8.9 0 5 0 49 359.495 7 ↓

Parameters Provided:

ring.id = 137418
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 = 137418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137418&filter.purchasability=annotated

Embed Link to Results