UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-(3-thienylmethyl)indolin-2-one 5-amino-1-(3-thienylmethyl)indol…

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) 1.39 5.61 -7.8 2 3 0 46 244.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-5-fluoro-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-5-fluoro-1-(3-thien…

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) -0.21 4.69 -7.32 2 3 0 46 262.309 2 ↓
Mid Mid (pH 6-8) -0.21 5 -47.22 3 3 1 48 263.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-5-methyl-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-5-methyl-1-(3-thien…

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) 0.08 5.3 -7.39 2 3 0 46 258.346 2 ↓
Mid Mid (pH 6-8) 0.08 5.61 -44.53 3 3 1 48 259.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-5-chloro-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-5-chloro-1-(3-thien…

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) 0.30 5.15 -6.85 2 3 0 46 278.764 2 ↓
Mid Mid (pH 6-8) 0.30 5.45 -46.47 3 3 1 48 279.772 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-5-nitro-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-5-nitro-1-(3-thieny…

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) -0.42 5.35 -9.69 2 6 0 92 289.316 3 ↓
Lo Low (pH 4.5-6) -0.42 5.66 -54.94 3 6 1 94 290.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-1-(3-thienylmethyl)…

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) -0.35 4.63 -7.69 2 3 0 46 244.319 2 ↓
Mid Mid (pH 6-8) -0.35 4.94 -44.66 3 3 1 48 245.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-5-bromo-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-5-bromo-1-(3-thieny…

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) 0.44 5.26 -6.76 2 3 0 46 323.215 2 ↓
Mid Mid (pH 6-8) 0.44 5.56 -46.43 3 3 1 48 324.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-fluoro-1-(3-thienylmethyl)indolin-2-one (3R)-3-amino-6-fluoro-1-(3-thien…

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) -0.21 4.7 -5.28 2 3 0 46 262.309 2 ↓
Mid Mid (pH 6-8) -0.21 5.01 -48.37 3 3 1 48 263.317 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-4-bromo-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-4-bromo-1-(3-thieny…

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) 0.41 5.3 -7.69 2 3 0 46 323.215 2 ↓
Lo Low (pH 4.5-6) 0.41 5.6 -38.08 3 3 1 48 324.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-bromo-1-(3-thienylmethyl)indolin-2-one (3R)-3-amino-6-bromo-1-(3-thieny…

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) 0.44 5.25 -4.96 2 3 0 46 323.215 2 ↓
Mid Mid (pH 6-8) 0.44 5.55 -47.8 3 3 1 48 324.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-4,6-difluoro-1-(3-thienylmethyl)indolin-2-one (3S)-3-amino-4,6-difluoro-1-(3-t…

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) -0.12 4.77 -5.53 2 3 0 46 280.299 2 ↓
Lo Low (pH 4.5-6) -0.12 5.07 -42.13 3 3 1 48 281.307 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-1-[(5-bromo-3-thienyl)methyl]-4,6-difluoro-indolin-2-one (3R)-3-amino-1-[(5-bromo-3-thien…

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) 0.81 5.5 -4.88 2 3 0 46 359.195 2 ↓
Lo Low (pH 4.5-6) 0.81 5.8 -43.42 3 3 1 48 360.203 2 ↓

Parameters Provided:

ring.id = 115544
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 = 115544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115544&filter.purchasability=annotated

Embed Link to Results