UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19677377
19677377
19677390
19677390
19687865
19687865

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Popular Name: [4-(cyclopropylmethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone [4-(cyclopropylmethyl)piperazin-…

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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) 0.60 3.69 -37.51 2 4 1 40 238.355 3 ↓
Mid Mid (pH 6-8) 0.60 5.9 -94.52 3 4 2 41 239.363 3 ↓

Analogs

19677377
19677377
19677390
19677390
19687865
19687865

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropylmethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [4-(cyclopropylmethyl)piperazin-…

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) 0.60 3.69 -37.18 2 4 1 40 238.355 3 ↓
Mid Mid (pH 6-8) 0.60 5.89 -94.38 3 4 2 41 239.363 3 ↓

Analogs

20433782
20433782
20433783
20433783

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropylmethyl)piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone [4-(cyclopropylmethyl)piperazin-…

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) -0.31 0.31 -42.09 3 5 1 60 254.354 3 ↓
Mid Mid (pH 6-8) -0.31 2.51 -100.56 4 5 2 62 255.362 3 ↓

Analogs

20433782
20433782
20433783
20433783

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropylmethyl)piperazin-1-yl]-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone [4-(cyclopropylmethyl)piperazin-…

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) -0.31 0.25 -39.16 3 5 1 60 254.354 3 ↓
Mid Mid (pH 6-8) -0.31 2.47 -95.21 4 5 2 62 255.362 3 ↓

Analogs

20433782
20433782
20433783
20433783

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropylmethyl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone [4-(cyclopropylmethyl)piperazin-…

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) -0.31 0.35 -38.08 3 5 1 60 254.354 3 ↓
Mid Mid (pH 6-8) -0.31 2.58 -94.92 4 5 2 62 255.362 3 ↓

Analogs

20433782
20433782
20433783
20433783

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropylmethyl)piperazin-1-yl]-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone [4-(cyclopropylmethyl)piperazin-…

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) -0.31 0.33 -41.48 3 5 1 60 254.354 3 ↓
Mid Mid (pH 6-8) -0.31 2.52 -98.34 4 5 2 62 255.362 3 ↓

Parameters Provided:

ring.id = 306252
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 = 306252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306252&filter.purchasability=annotated

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