UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)pyridin-2-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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) -0.30 3.43 -32 3 5 1 61 230.295 2 ↓
Hi High (pH 8-9.5) -0.30 2.96 -11.58 2 5 0 60 229.287 2 ↓
Mid Mid (pH 6-8) -0.30 3.9 -76.43 4 5 2 62 231.303 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-pyridin-2-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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) 0.07 4.34 -32.09 2 5 1 47 244.322 3 ↓
Hi High (pH 8-9.5) 0.07 3.87 -11.83 1 5 0 46 243.314 3 ↓
Mid Mid (pH 6-8) 0.07 4.81 -75.86 3 5 2 48 245.33 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-pyridin-2-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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) 0.45 5.14 -31.79 2 5 1 47 258.349 4 ↓
Hi High (pH 8-9.5) 0.45 4.67 -11.4 1 5 0 46 257.341 4 ↓
Mid Mid (pH 6-8) 0.45 5.61 -76.02 3 5 2 48 259.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-propyl-pyridin-2-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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) 0.95 5.91 -31.63 2 5 1 47 272.376 5 ↓
Hi High (pH 8-9.5) 0.95 5.44 -11.18 1 5 0 46 271.368 5 ↓
Mid Mid (pH 6-8) 0.95 6.39 -76.48 3 5 2 48 273.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-pyridyl]hydrazine [4-(6,8-dihydro-5H-imidazo[1,2-a…

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) -0.54 3.33 -33.16 4 6 1 73 245.31 3 ↓
Hi High (pH 8-9.5) -0.54 2.87 -12.52 3 6 0 72 244.302 3 ↓
Lo Low (pH 4.5-6) -0.54 3.81 -75.56 5 6 2 74 246.318 3 ↓

Parameters Provided:

ring.id = 98777
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 = 98777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98777&filter.purchasability=annotated

Embed Link to Results