UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hexahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione propionic acid hexahydropyrido[4,3-d]pyrimidine…

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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) -1.14 -2.1 -53.86 4 5 1 75 170.192 0 ↓
Mid Mid (pH 6-8) -1.52 -4.59 -66.41 3 5 0 81 169.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hexahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione propionic acid hexahydropyrido[4,3-d]pyrimidine…

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) -1.14 -1.97 -53.22 4 5 1 75 170.192 0 ↓
Mid Mid (pH 6-8) -1.52 -4.66 -56.91 3 5 0 81 169.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hexahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione propionic acid hexahydropyrido[4,3-d]pyrimidine…

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) -1.14 -1.97 -53.26 4 5 1 75 170.192 0 ↓
Mid Mid (pH 6-8) -1.52 -4.26 -64.67 3 5 0 81 169.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hexahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione propionic acid hexahydropyrido[4,3-d]pyrimidine…

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) -1.14 -2.1 -53.83 4 5 1 75 170.192 0 ↓
Mid Mid (pH 6-8) -1.52 -4.59 -66.43 3 5 0 81 169.184 0 ↓

Parameters Provided:

ring.id = 510800
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 = 510800 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=510800&filter.purchasability=annotated

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