UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-[(2R)-2-ethylpyrrolidin-1-yl]-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-[(2R)-2-e…

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) 2.63 7.28 -27.49 1 2 1 17 278.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-[(2S)-2-ethylpyrrolidin-1-yl]-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-[(2S)-2-e…

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) 2.63 7.28 -27.57 1 2 1 17 278.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-[(2R)-2-ethylpyrrolidin-1-yl]-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-[(2R)-2-e…

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) 2.63 7.28 -27.59 1 2 1 17 278.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-[(2S)-2-ethylpyrrolidin-1-yl]-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-[(2S)-2-e…

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) 2.63 7.28 -27.53 1 2 1 17 278.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-[(2R)-2-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-[(2R)-2-m…

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) 2.10 6.62 -27.35 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-[(2S)-2-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-[(2S)-2-m…

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) 2.10 6.59 -27.36 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-[(2R)-2-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-[(2R)-2-m…

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) 2.10 6.62 -27.41 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-[(2S)-2-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-[(2S)-2-m…

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) 2.10 6.59 -27.35 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-1-[(5R)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2S)-1-[(5R)-5-(bromomethyl)-…

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) 1.78 7.89 -85.56 2 3 2 22 308.289 4 ↓
Hi High (pH 8-9.5) 1.78 5.24 -28.52 1 3 1 20 307.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-1-[(5R)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2R)-1-[(5R)-5-(bromomethyl)-…

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) 1.78 7.59 -85.61 2 3 2 22 308.289 4 ↓
Hi High (pH 8-9.5) 1.78 5.6 -28.35 1 3 1 20 307.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-1-[(5S)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2S)-1-[(5S)-5-(bromomethyl)-…

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) 1.78 7.87 -85.26 2 3 2 22 308.289 4 ↓
Hi High (pH 8-9.5) 1.78 5.25 -28.62 1 3 1 20 307.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-1-[(5S)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]pyrrolidin-2-yl]-N,N-dimethyl-methanamine 1-[(2R)-1-[(5S)-5-(bromomethyl)-…

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) 1.78 7.6 -85.89 2 3 2 22 308.289 4 ↓
Hi High (pH 8-9.5) 1.78 5.6 -28.26 1 3 1 20 307.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-[(3R)-3-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-[(3R)-3-m…

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) 2.24 6.68 -27.67 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-[(3S)-3-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-[(3S)-3-m…

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) 2.24 6.71 -27.88 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-[(3R)-3-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-[(3R)-3-m…

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) 2.24 6.68 -27.72 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-[(3S)-3-methylpyrrolidin-1-yl]-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-[(3S)-3-m…

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) 2.24 6.71 -27.81 1 2 1 17 264.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5R)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(5R)-5-(bromomethyl)-4,5…

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) 1.51 7.17 -87.37 2 3 2 22 294.262 3 ↓
Mid Mid (pH 6-8) 1.51 4.76 -28.9 1 3 1 20 293.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5R)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(5R)-5-(bromomethyl)-4,5…

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) 1.51 7.19 -87.41 2 3 2 22 294.262 3 ↓
Mid Mid (pH 6-8) 1.51 4.81 -29.01 1 3 1 20 293.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5S)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(5S)-5-(bromomethyl)-4,5…

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) 1.51 7.17 -87.36 2 3 2 22 294.262 3 ↓
Mid Mid (pH 6-8) 1.51 4.76 -28.93 1 3 1 20 293.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(5S)-5-(bromomethyl)-4,5-dihydrothiazol-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(5S)-5-(bromomethyl)-4,5…

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) 1.51 7.19 -87.42 2 3 2 22 294.262 3 ↓
Mid Mid (pH 6-8) 1.51 4.81 -29.01 1 3 1 20 293.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-2-(2,2-dimethylpyrrolidin-1-yl)-4,5-dihydrothiazole (5R)-5-(bromomethyl)-2-(2,2-dime…

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) 2.58 7.01 -27.1 1 2 1 17 278.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-2-(2,2-dimethylpyrrolidin-1-yl)-4,5-dihydrothiazole (5S)-5-(bromomethyl)-2-(2,2-dime…

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) 2.58 7.02 -27.11 1 2 1 17 278.239 2 ↓

Parameters Provided:

ring.id = 444199
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 = 444199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=444199&filter.purchasability=annotated

Embed Link to Results