UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(2R)-1-ethylpyrrolidin-2-yl]…

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) 2.21 10.03 -46.77 1 3 1 26 261.389 3 ↓
Hi High (pH 8-9.5) 2.21 8.61 -10.46 0 3 0 25 260.381 3 ↓

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) 2.21 10.11 -45.02 1 3 1 26 261.389 3 ↓
Hi High (pH 8-9.5) 2.21 8.69 -11.05 0 3 0 25 260.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(2R)-1-ethylpyrrolidin-2-yl]…

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) 1.99 9.49 -45.42 1 3 1 26 247.362 3 ↓
Hi High (pH 8-9.5) 1.99 8.6 -10.05 0 3 0 25 246.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) 1.99 9.52 -45.95 1 3 1 26 247.362 3 ↓
Hi High (pH 8-9.5) 1.99 7.49 -10.9 0 3 0 25 246.354 3 ↓

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[[(2R)-1-ethylpyrrolidin-2-yl]…

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) 3.10 10.96 -47.06 1 3 1 26 289.443 3 ↓
Hi High (pH 8-9.5) 3.10 9.53 -10.02 0 3 0 25 288.435 3 ↓

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) 3.10 11.03 -45.3 1 3 1 26 289.443 3 ↓
Hi High (pH 8-9.5) 3.10 9.62 -10.52 0 3 0 25 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(2R)-1-ethylpyrrolidin-2-yl]…

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) 2.88 10.4 -45.68 1 3 1 26 275.416 3 ↓
Hi High (pH 8-9.5) 2.88 9.52 -9.76 0 3 0 25 274.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) 2.88 10.45 -46.22 1 3 1 26 275.416 3 ↓
Hi High (pH 8-9.5) 2.88 8.41 -10.34 0 3 0 25 274.408 3 ↓

Parameters Provided:

ring.id = 569367
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 = 569367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=569367&filter.purchasability=annotated

Embed Link to Results