UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-6-[4-[(1R)-1-methylpropyl]piperazin-1-yl]indolin-2-one 5-amino-6-[4-[(1R)-1-methylpropy…

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) 1.70 5.73 -40.78 4 5 1 63 289.403 3 ↓
Hi High (pH 8-9.5) 1.70 3.89 -5.71 3 5 0 62 288.395 3 ↓
Lo Low (pH 4.5-6) 1.70 5.56 -118.33 5 5 2 64 290.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-6-[4-[(1S)-1-methylpropyl]piperazin-1-yl]indolin-2-one 5-amino-6-[4-[(1S)-1-methylpropy…

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) 1.70 5.67 -39.82 4 5 1 63 289.403 3 ↓
Hi High (pH 8-9.5) 1.70 3.83 -5.75 3 5 0 62 288.395 3 ↓
Lo Low (pH 4.5-6) 1.70 5.53 -111.99 5 5 2 64 290.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-[4-[(1R)-1-methylpropyl]piperazin-1-yl]indolin-2-one (3R)-3-amino-6-[4-[(1R)-1-methyl…

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) -0.40 4.12 -90.42 5 5 2 64 290.411 3 ↓
Hi High (pH 8-9.5) -0.40 2.05 -5.17 3 5 0 62 288.395 3 ↓
Mid Mid (pH 6-8) -0.40 3.81 -41.11 4 5 1 63 289.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-[4-[(1S)-1-methylpropyl]piperazin-1-yl]indolin-2-one (3R)-3-amino-6-[4-[(1S)-1-methyl…

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) -0.40 4.12 -90.51 5 5 2 64 290.411 3 ↓
Hi High (pH 8-9.5) -0.40 1.95 -5.21 3 5 0 62 288.395 3 ↓
Mid Mid (pH 6-8) -0.40 3.81 -41.18 4 5 1 63 289.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-6-[4-[(1R)-1-methylpropyl]piperazin-1-yl]indolin-2-one (3R)-3-hydroxy-6-[4-[(1R)-1-meth…

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) 1.30 3.53 -42.78 3 5 1 57 290.387 3 ↓
Hi High (pH 8-9.5) 1.30 1.78 -6.8 2 5 0 56 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-6-[4-[(1S)-1-methylpropyl]piperazin-1-yl]indolin-2-one (3R)-3-hydroxy-6-[4-[(1S)-1-meth…

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) 1.30 3.53 -42.88 3 5 1 57 290.387 3 ↓
Hi High (pH 8-9.5) 1.30 1.68 -6.87 2 5 0 56 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-(4-isobutylpiperazin-1-yl)indolin-2-one (3R)-3-amino-6-(4-isobutylpipera…

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) -0.49 4.47 -92.47 5 5 2 64 290.411 3 ↓
Hi High (pH 8-9.5) -0.49 2.22 -5.35 3 5 0 62 288.395 3 ↓
Mid Mid (pH 6-8) -0.49 4.15 -43.07 4 5 1 63 289.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-6-(4-isobutylpiperazin-1-yl)indolin-2-one (3R)-3-hydroxy-6-(4-isobutylpipe…

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) 1.21 3.87 -44.75 3 5 1 57 290.387 3 ↓
Hi High (pH 8-9.5) 1.21 1.95 -6.93 2 5 0 56 289.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-6-(4-isobutylpiperazin-1-yl)indolin-2-one 5-amino-6-(4-isobutylpiperazin-1…

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) 1.61 6.02 -41.66 4 5 1 63 289.403 3 ↓
Hi High (pH 8-9.5) 1.61 4.09 -5.96 3 5 0 62 288.395 3 ↓
Lo Low (pH 4.5-6) 1.61 5.87 -113.67 5 5 2 64 290.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-(4-tert-butylpiperazin-1-yl)indolin-2-one (3R)-3-amino-6-(4-tert-butylpipe…

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) -0.43 3.74 -88.84 5 5 2 64 290.411 2 ↓
Hi High (pH 8-9.5) -0.43 1.37 -5.31 3 5 0 62 288.395 2 ↓
Mid Mid (pH 6-8) -0.43 1.68 -44.45 4 5 1 63 289.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-(4-tert-butylpiperazin-1-yl)-3-hydroxy-indolin-2-one (3R)-6-(4-tert-butylpiperazin-1-…

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) 1.27 3.15 -41.91 3 5 1 57 290.387 2 ↓
Hi High (pH 8-9.5) 1.27 1.09 -6.94 2 5 0 56 289.379 2 ↓

Parameters Provided:

ring.id = 392057
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 = 392057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=392057&filter.purchasability=annotated

Embed Link to Results