UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]indolin-3-yl]ethanamine 2-[(3R)-1-[(1-isopropylpyrazol-3…

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) 1.72 7.11 -51.6 3 4 1 49 285.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]indolin-3-yl]ethanamine 2-[(3S)-1-[(1-isopropylpyrazol-3…

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) 1.72 7.11 -50.65 3 4 1 49 285.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indolin-5-amine 1-[[1-(1-ethylpropyl)pyrazol-3-y…

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) 2.92 8.09 -7.99 2 4 0 47 284.407 5 ↓
Lo Low (pH 4.5-6) 2.92 7.95 -42.5 3 4 1 49 285.415 5 ↓
Lo Low (pH 4.5-6) 2.92 8.21 -31.74 3 4 1 48 285.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indolin-5-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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) 2.41 7.13 -8.64 2 4 0 47 270.38 4 ↓
Lo Low (pH 4.5-6) 2.41 6.99 -43.12 3 4 1 49 271.388 4 ↓
Lo Low (pH 4.5-6) 2.41 7.51 -31.99 3 4 1 48 271.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indolin-5-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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) 2.41 7.11 -8.53 2 4 0 47 270.38 4 ↓
Lo Low (pH 4.5-6) 2.41 6.97 -43.29 3 4 1 49 271.388 4 ↓
Lo Low (pH 4.5-6) 2.41 7.49 -32.12 3 4 1 48 271.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indolin-6-amine 1-[[1-(1-ethylpropyl)pyrazol-3-y…

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) 2.92 8.1 -8.15 2 4 0 47 284.407 5 ↓
Lo Low (pH 4.5-6) 2.92 7.95 -40.17 3 4 1 49 285.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indolin-6-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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) 2.41 7.14 -8.79 2 4 0 47 270.38 4 ↓
Lo Low (pH 4.5-6) 2.41 6.99 -40.47 3 4 1 49 271.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indolin-6-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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) 2.41 7.12 -8.61 2 4 0 47 270.38 4 ↓
Lo Low (pH 4.5-6) 2.41 6.97 -40.54 3 4 1 49 271.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indolin-4-amine 1-[[1-(1-ethylpropyl)pyrazol-3-y…

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) 3.30 8.12 -8.37 2 4 0 47 284.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indolin-4-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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) 2.80 7.16 -9.05 2 4 0 47 270.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indolin-4-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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) 2.80 7.14 -8.9 2 4 0 47 270.38 4 ↓

Parameters Provided:

ring.id = 513201
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 = 513201 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513201&filter.purchasability=annotated

Embed Link to Results