UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36771587
36771587
36771588
36771588

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Popular Name: (2R)-2-amino-2-cyclopropyl-N-isopropyl-N-(3-pyridylmethyl)propanamide (2R)-2-amino-2-cyclopropyl-N-iso…

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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) 1.21 4.64 -50.41 3 4 1 61 262.377 5 ↓
Lo Low (pH 4.5-6) 1.21 5.1 -107.17 4 4 2 62 263.385 5 ↓

Analogs

36771587
36771587
36771588
36771588

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-N-isopropyl-N-(3-pyridylmethyl)propanamide (2S)-2-amino-2-cyclopropyl-N-iso…

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) 1.21 5.43 -41.64 3 4 1 61 262.377 5 ↓
Lo Low (pH 4.5-6) 1.21 5.94 -114.47 4 4 2 62 263.385 5 ↓

Analogs

36771587
36771587
36771588
36771588

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-N-(2-dimethylaminoethyl)-N-(3-pyridylmethyl)propanamide (2R)-2-amino-2-cyclopropyl-N-(2-…

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) 0.57 6.31 -128.29 4 5 2 65 292.427 7 ↓
Hi High (pH 8-9.5) 0.57 6.06 -48.6 3 5 1 64 291.419 7 ↓
Lo Low (pH 4.5-6) 0.57 6.29 -197.86 5 5 3 67 293.435 7 ↓

Analogs

36771587
36771587
36771588
36771588

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-N-(2-dimethylaminoethyl)-N-(3-pyridylmethyl)propanamide (2S)-2-amino-2-cyclopropyl-N-(2-…

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) 0.57 6.62 -129.1 4 5 2 65 292.427 7 ↓
Hi High (pH 8-9.5) 0.57 6.29 -49.93 3 5 1 64 291.419 7 ↓
Lo Low (pH 4.5-6) 0.57 7.02 -195.82 5 5 3 67 293.435 7 ↓

Parameters Provided:

ring.id = 579041
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 = 579041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579041&filter.purchasability=annotated

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