UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl(isopropyl)amino]-N-(3-morpholinopropyl)pyridine-3-carboxamide 6-[ethyl(isopropyl)amino]-N-(3-m…

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) 1.53 5.67 -9.73 1 6 0 58 334.464 8 ↓
Mid Mid (pH 6-8) 1.53 7.22 -45.58 2 6 1 59 335.472 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-morpholinopropyl)-2-thioxo-1H-pyridine-3-carboxamide N-(3-morpholinopropyl)-2-thioxo-…

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) 0.72 1.59 -60.35 1 5 -1 54 280.373 5 ↓
Mid Mid (pH 6-8) 0.72 3.86 -83.06 2 5 0 56 281.381 5 ↓
Mid Mid (pH 6-8) 0.00 1.94 -36.36 2 5 0 57 281.381 5 ↓

Analogs

54814286
54814286

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-morpholinopropyl)-2-pentylsulfanyl-pyridine-3-carboxamide N-(3-morpholinopropyl)-2-pentyls…

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) 2.87 5.48 -12.29 1 5 0 54 351.516 10 ↓
Mid Mid (pH 6-8) 2.87 7.75 -49.39 2 5 1 56 352.524 10 ↓

Analogs

21146261
21146261

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dimethoxy-N-(3-morpholinopropyl)pyridine-3-carboxamide 2,6-dimethoxy-N-(3-morpholinopro…

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) 0.79 -0.38 -13.22 1 7 0 73 309.366 7 ↓
Mid Mid (pH 6-8) 0.79 1.91 -50.61 2 7 1 74 310.374 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-(3-morpholinopropyl)pyridine-3-carboxamide 5-bromo-N-(3-morpholinopropyl)py…

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) 1.00 1.7 -8.93 1 5 0 54 328.21 5 ↓
Mid Mid (pH 6-8) 1.00 3.98 -46.84 2 5 1 56 329.218 5 ↓

Parameters Provided:

ring.id = 422995
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 = 422995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=422995&filter.purchasability=annotated

Embed Link to Results