UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methyl]thiadiazol-5-amine 4-[[4-(pyrrolidin-1-ylmethyl)-1-…

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) 1.38 5.77 -99.99 4 5 2 61 283.445 4 ↓
Mid Mid (pH 6-8) 1.38 3.5 -40.2 3 5 1 59 282.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-[[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methyl]thiadiazol-5-amine N-methyl-4-[[4-(pyrrolidin-1-ylm…

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) 1.76 6.81 -100.75 3 5 2 47 297.472 5 ↓
Mid Mid (pH 6-8) 1.76 4.59 -41.19 2 5 1 45 296.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methyl]thiadiazol-5-amine N-ethyl-4-[[4-(pyrrolidin-1-ylme…

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) 2.14 7.65 -100.13 3 5 2 47 311.499 6 ↓
Mid Mid (pH 6-8) 2.14 5.41 -40.4 2 5 1 45 310.491 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methyl]thiadiazol-5-yl]hydrazine [4-[[4-(pyrrolidin-1-ylmethyl)-1…

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 5.56 -100.19 5 6 2 73 298.46 5 ↓
Mid Mid (pH 6-8) 1.15 3.3 -40.51 4 6 1 72 297.452 5 ↓
Lo Low (pH 4.5-6) 1.15 5.39 -191.59 6 6 3 74 299.468 5 ↓

Parameters Provided:

ring.id = 15994
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 = 15994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15994&filter.purchasability=annotated

Embed Link to Results