UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(bromomethyl)-N-methyl-N-(1-methyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (5R)-5-(bromomethyl)-N-methyl-N-…

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 7.9 -83.99 2 3 2 22 308.289 3 ↓
Hi High (pH 8-9.5) 1.78 5.54 -29.32 1 3 1 20 307.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(bromomethyl)-N-methyl-N-(1-methyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (5S)-5-(bromomethyl)-N-methyl-N-…

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 7.91 -83.98 2 3 2 22 308.289 3 ↓
Hi High (pH 8-9.5) 1.78 5.54 -29.32 1 3 1 20 307.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine N-(1-propyl-4-piperidyl)-4,5-dih…

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) 1.69 6.29 -82.49 3 3 2 30 229.393 4 ↓
Hi High (pH 8-9.5) 1.69 6.29 -86.44 3 3 2 30 229.393 3 ↓
Hi High (pH 8-9.5) 1.69 4.04 -26.28 2 3 1 29 228.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-(1-propyl-4-piper…

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) 2.56 7.8 -82.18 3 3 2 30 257.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-(1-propyl-4-piper…

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) 2.56 7.81 -82.23 3 3 2 30 257.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-N-(1-propyl-4-piperidyl)-5H-thiazol-2-amine 4,4-dimethyl-N-(1-propyl-4-piper…

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) 2.50 7.66 -81.32 3 3 2 30 257.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (5S)-5-methyl-N-(1-propyl-4-pipe…

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) 2.06 7 -82.12 3 3 2 30 243.42 4 ↓
Hi High (pH 8-9.5) 2.06 4.75 -25.83 2 3 1 29 242.412 3 ↓
Hi High (pH 8-9.5) 2.06 7 -86.57 3 3 2 30 243.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (5R)-5-methyl-N-(1-propyl-4-pipe…

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) 2.06 7 -82.2 3 3 2 30 243.42 4 ↓
Hi High (pH 8-9.5) 2.06 4.74 -25.63 2 3 1 29 242.412 3 ↓
Hi High (pH 8-9.5) 2.06 6.98 -86.43 3 3 2 30 243.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (4R)-4-methyl-N-(1-propyl-4-pipe…

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) 2.02 7.03 -81.98 3 3 2 30 243.42 4 ↓
Hi High (pH 8-9.5) 2.02 4.72 -25.1 2 3 1 29 242.412 3 ↓
Hi High (pH 8-9.5) 2.02 6.95 -83.34 3 3 2 30 243.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (4S)-4-methyl-N-(1-propyl-4-pipe…

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) 2.02 7.02 -81.81 3 3 2 30 243.42 4 ↓
Hi High (pH 8-9.5) 2.02 4.68 -25.08 2 3 1 29 242.412 3 ↓
Hi High (pH 8-9.5) 2.02 6.92 -83.61 3 3 2 30 243.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-isobutyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (4R)-4-isobutyl-N-(1-propyl-4-pi…

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) 3.33 9.09 -83.65 3 3 2 30 285.501 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-isobutyl-N-(1-propyl-4-piperidyl)-4,5-dihydrothiazol-2-amine (4S)-4-isobutyl-N-(1-propyl-4-pi…

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) 3.33 9.11 -83.61 3 3 2 30 285.501 6 ↓

Parameters Provided:

ring.id = 444315
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 = 444315 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=444315&filter.purchasability=annotated

Embed Link to Results