UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(5-aminoisoxazol-3-yl)-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-(5-aminoisoxazol-3-yl)-1-pi…

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) 1.69 2.53 -11.44 2 5 0 72 251.33 2 ↓
Lo Low (pH 4.5-6) 1.69 2.6 -38.3 3 5 1 74 252.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(5-aminoisoxazol-3-yl)-1-piperidyl]propan-1-one 1-[4-(5-aminoisoxazol-3-yl)-1-pi…

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 1.87 -11.79 2 5 0 72 223.276 2 ↓
Lo Low (pH 4.5-6) 0.87 1.95 -37.67 3 5 1 74 224.284 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-aminoisoxazol-3-yl)-N-(3-methoxypropyl)piperidine-1-carboxamide 4-(5-aminoisoxazol-3-yl)-N-(3-me…

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) 1.13 0.67 -12.82 3 7 0 94 282.344 5 ↓
Lo Low (pH 4.5-6) 1.13 0.75 -38.83 4 7 1 95 283.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-isopropylsulfonyl-4-piperidyl)isoxazol-5-amine 3-(1-isopropylsulfonyl-4-piperid…

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) 0.78 0.26 -13.6 2 6 0 89 273.358 3 ↓
Lo Low (pH 4.5-6) 0.78 0.38 -37.81 3 6 1 91 274.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-amino-4-methyl-isoxazol-3-yl)-N-ethyl-piperidine-1-carboxamide 4-(5-amino-4-methyl-isoxazol-3-y…

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) 1.62 1.52 -14.67 3 6 0 84 252.318 2 ↓
Mid Mid (pH 6-8) 1.62 1.45 -36.56 4 6 1 86 253.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-amino-4-isopropyl-isoxazol-3-yl)-N-(3-methoxypropyl)piperidine-1-carboxamide 4-(5-amino-4-isopropyl-isoxazol-…

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) 2.10 2.88 -14.21 3 7 0 94 324.425 6 ↓
Mid Mid (pH 6-8) 2.10 2.81 -36.43 4 7 1 95 325.433 6 ↓

Parameters Provided:

ring.id = 367650
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 = 367650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=367650&filter.purchasability=annotated

Embed Link to Results