UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-N-[[(1S,2R)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-tert-butyl-N-[[(1S,2R)-2-methy…

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) 4.10 8.22 -8.22 1 4 0 42 264.398 4 ↓
Mid Mid (pH 6-8) 4.10 8.7 -22.91 2 4 1 43 265.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-tert-butyl-N-[[(1S,2S)-2-methy…

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) 4.10 8.28 -8.26 1 4 0 42 264.398 4 ↓
Mid Mid (pH 6-8) 4.10 8.77 -22.87 2 4 1 43 265.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-N-[[(1R,2R)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-tert-butyl-N-[[(1R,2R)-2-methy…

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) 4.10 8.28 -8.26 1 4 0 42 264.398 4 ↓
Mid Mid (pH 6-8) 4.10 8.77 -22.9 2 4 1 43 265.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-N-[[(1R,2S)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-tert-butyl-N-[[(1R,2S)-2-methy…

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) 4.10 8.22 -8.21 1 4 0 42 264.398 4 ↓
Mid Mid (pH 6-8) 4.10 8.7 -22.92 2 4 1 43 265.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-[[(1R,2S)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-methyl-N-[[(1R,2S)-2-methylcyc…

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) 2.38 6.32 -8.85 1 4 0 42 222.317 3 ↓
Mid Mid (pH 6-8) 2.38 6.8 -24.88 2 4 1 43 223.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-methyl-N-[[(1S,2S)-2-methylcyc…

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) 2.38 6.38 -8.92 1 4 0 42 222.317 3 ↓
Mid Mid (pH 6-8) 2.38 6.87 -24.91 2 4 1 43 223.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-[[(1R,2R)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-methyl-N-[[(1R,2R)-2-methylcyc…

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) 2.38 6.38 -8.91 1 4 0 42 222.317 3 ↓
Mid Mid (pH 6-8) 2.38 6.87 -24.91 2 4 1 43 223.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-[[(1S,2R)-2-methylcyclopropyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine 6-methyl-N-[[(1S,2R)-2-methylcyc…

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) 2.38 6.32 -8.85 1 4 0 42 222.317 3 ↓
Mid Mid (pH 6-8) 2.38 6.8 -24.89 2 4 1 43 223.325 3 ↓

Parameters Provided:

ring.id = 543825
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 = 543825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543825&filter.purchasability=annotated

Embed Link to Results