UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-6-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 5-methyl-6-[(2R)-2-(3-pyridyl)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) 1.92 6.89 -25.27 3 4 1 56 255.345 2 ↓
Mid Mid (pH 6-8) 1.92 6.63 -8.65 2 4 0 55 254.337 2 ↓
Lo Low (pH 4.5-6) 1.92 7.39 -79.42 4 4 2 58 256.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-6-[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 5-methyl-6-[(2S)-2-(3-pyridyl)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) 1.92 7.09 -25.29 3 4 1 56 255.345 2 ↓
Mid Mid (pH 6-8) 1.92 6.64 -8.82 2 4 0 55 254.337 2 ↓
Lo Low (pH 4.5-6) 1.92 7.58 -79.49 4 4 2 58 256.353 2 ↓

Analogs

43395694
43395694
43395695
43395695

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 6-[(2S)-2-(3-pyridyl)pyrrolidin-…

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) 1.54 5.82 -27.9 3 4 1 56 241.318 2 ↓
Mid Mid (pH 6-8) 1.54 5.39 -8.39 2 4 0 55 240.31 2 ↓
Lo Low (pH 4.5-6) 1.54 6.27 -79.07 4 4 2 58 242.326 2 ↓

Analogs

43395694
43395694
43395695
43395695

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 6-[(2R)-2-(3-pyridyl)pyrrolidin-…

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) 1.54 5.82 -27.91 3 4 1 56 241.318 2 ↓
Mid Mid (pH 6-8) 1.54 5.42 -8.68 2 4 0 55 240.31 2 ↓
Lo Low (pH 4.5-6) 1.54 6.28 -79.09 4 4 2 58 242.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 2-[(2S)-2-(3-pyridyl)pyrrolidin-…

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) 1.32 6.42 -26.68 3 4 1 56 241.318 2 ↓
Mid Mid (pH 6-8) 1.32 5.99 -8.8 2 4 0 55 240.31 2 ↓
Lo Low (pH 4.5-6) 1.32 6.88 -82.32 4 4 2 58 242.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 2-[(2R)-2-(3-pyridyl)pyrrolidin-…

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) 1.32 6.43 -26.66 3 4 1 56 241.318 2 ↓
Mid Mid (pH 6-8) 1.32 5.98 -8.8 2 4 0 55 240.31 2 ↓
Lo Low (pH 4.5-6) 1.32 6.89 -82.25 4 4 2 58 242.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-6-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 2-methoxy-6-[(2R)-2-(3-pyridyl)p…

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) 1.72 4.05 -9.1 2 5 0 64 270.336 3 ↓
Lo Low (pH 4.5-6) 1.72 4.5 -39.17 3 5 1 66 271.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-6-[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 2-methoxy-6-[(2S)-2-(3-pyridyl)p…

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) 1.72 4.05 -8.74 2 5 0 64 270.336 3 ↓
Lo Low (pH 4.5-6) 1.72 4.5 -39.43 3 5 1 66 271.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-6-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 2-ethoxy-6-[(2R)-2-(3-pyridyl)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) 2.10 4.99 -9.06 2 5 0 64 284.363 4 ↓
Lo Low (pH 4.5-6) 2.10 5.45 -39 3 5 1 66 285.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-6-[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]pyridin-3-amine 2-ethoxy-6-[(2S)-2-(3-pyridyl)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) 2.10 5 -8.7 2 5 0 64 284.363 4 ↓
Lo Low (pH 4.5-6) 2.10 5.44 -39.3 3 5 1 66 285.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]pyridine-3-carboxamide 5-amino-2-[(2S)-2-(3-pyridyl)pyr…

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) 0.29 3.1 -11.55 4 6 0 98 283.335 3 ↓
Lo Low (pH 4.5-6) 0.29 3.57 -32.61 5 6 1 99 284.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]pyridine-3-carboxamide 5-amino-2-[(2R)-2-(3-pyridyl)pyr…

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) 0.29 3.05 -11.67 4 6 0 98 283.335 3 ↓
Lo Low (pH 4.5-6) 0.29 3.51 -32.78 5 6 1 99 284.343 3 ↓

Parameters Provided:

ring.id = 22545
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 = 22545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22545&filter.purchasability=annotated

Embed Link to Results