UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(dimethylamino)pyrroli…

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) 0.39 9.05 -53.44 2 5 1 41 242.372 3 ↓
Mid Mid (pH 6-8) 0.39 6.66 -10.46 1 5 0 40 241.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(dimethylamino)pyrroli…

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) 0.39 9.08 -53.21 2 5 1 41 242.372 3 ↓
Mid Mid (pH 6-8) 0.39 6.69 -10.86 1 5 0 40 241.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-propyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(dimethylamino)pyrroli…

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) 0.90 9.81 -53.64 2 5 1 41 256.399 4 ↓
Hi High (pH 8-9.5) 1.62 7.35 -47.7 0 5 -1 37 254.383 4 ↓
Mid Mid (pH 6-8) 0.90 7.41 -10.19 1 5 0 40 255.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-propyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(dimethylamino)pyrroli…

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) 0.90 9.82 -53.4 2 5 1 41 256.399 4 ↓
Hi High (pH 8-9.5) 1.62 7.38 -48.46 0 5 -1 37 254.383 4 ↓
Mid Mid (pH 6-8) 0.90 7.42 -10.57 1 5 0 40 255.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(dimethylamino)pyrroli…

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) 0.02 8.24 -52.86 2 5 1 41 228.345 2 ↓
Mid Mid (pH 6-8) 0.02 5.84 -10.62 1 5 0 40 227.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(dimethylamino)pyrroli…

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) 0.02 8.28 -52.7 2 5 1 41 228.345 2 ↓
Mid Mid (pH 6-8) 0.02 5.88 -10.98 1 5 0 40 227.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(dimethylamino)pyrroli…

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) 0.76 9.41 -52.39 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 0.76 7.01 -9.59 1 5 0 40 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(dimethylamino)pyrroli…

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) 0.76 9.42 -55.28 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 0.76 7.02 -9.23 1 5 0 40 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(diethylamino)pyrrolid…

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) 1.15 10.09 -51.46 2 5 1 41 270.426 5 ↓
Mid Mid (pH 6-8) 1.15 7.94 -10.16 1 5 0 40 269.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(diethylamino)pyrrolid…

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) 1.15 10.12 -51.09 2 5 1 41 270.426 5 ↓
Mid Mid (pH 6-8) 1.15 8.04 -10.46 1 5 0 40 269.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-4-propyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(diethylamino)pyrrolid…

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) 1.65 10.84 -51.66 2 5 1 41 284.453 6 ↓
Hi High (pH 8-9.5) 2.38 8.64 -47.54 0 5 -1 37 282.437 6 ↓
Mid Mid (pH 6-8) 1.65 8.7 -9.93 1 5 0 40 283.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-propyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(diethylamino)pyrrolid…

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) 1.65 10.86 -51.34 2 5 1 41 284.453 6 ↓
Hi High (pH 8-9.5) 2.38 8.73 -47.93 0 5 -1 37 282.437 6 ↓
Mid Mid (pH 6-8) 1.65 8.78 -10.18 1 5 0 40 283.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(diethylamino)pyrrolid…

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) 0.77 9.27 -51.2 2 5 1 41 256.399 4 ↓
Mid Mid (pH 6-8) 0.77 7.27 -10.39 1 5 0 40 255.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(diethylamino)pyrrolid…

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) 0.77 9.27 -50.94 2 5 1 41 256.399 4 ↓
Mid Mid (pH 6-8) 0.77 7.15 -10.87 1 5 0 40 255.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3R)-3-(diethylamino)pyrrolid…

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 10.43 -50.38 2 5 1 41 284.453 5 ↓
Mid Mid (pH 6-8) 1.51 8.33 -9.34 1 5 0 40 283.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(3S)-3-(diethylamino)pyrrolid…

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 10.43 -52.91 2 5 1 41 284.453 5 ↓
Mid Mid (pH 6-8) 1.51 8.37 -8.51 1 5 0 40 283.445 5 ↓

Parameters Provided:

ring.id = 322640
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 = 322640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322640&filter.purchasability=annotated

Embed Link to Results