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)-2,5-dimethyl-pyrazol-3-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) -0.63 3.55 -74.65 4 6 2 67 248.334 2 ↓
Hi High (pH 8-9.5) -0.63 3.41 -33.49 3 6 1 66 247.326 2 ↓
Mid Mid (pH 6-8) -0.63 5.2 -49 3 6 1 66 247.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,2,5-trimethyl-pyrazol-3-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) -0.26 6.06 -103.07 3 6 2 53 262.361 3 ↓
Mid Mid (pH 6-8) -0.26 5.93 -48.45 2 6 1 52 261.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-2,5-dimethyl-pyrazol-3-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) 0.12 6.55 -48.41 2 6 1 52 275.38 4 ↓
Mid Mid (pH 6-8) 0.12 6.68 -103.21 3 6 2 53 276.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2,5-dimethyl-N-propyl-pyrazol-3-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) 0.62 7.32 -48.66 2 6 1 52 289.407 5 ↓
Mid Mid (pH 6-8) 0.62 7.45 -104.25 3 6 2 53 290.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2,5-dimethyl-pyrazol-3-yl]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) -0.87 4.87 -48.75 4 7 1 78 262.341 3 ↓
Mid Mid (pH 6-8) -0.87 5.01 -104.56 5 7 2 79 263.349 3 ↓

Parameters Provided:

ring.id = 98728
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 = 98728 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98728&filter.purchasability=annotated

Embed Link to Results