UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25962930
25962930

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Popular Name: [4-(3-pyridylmethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone [4-(3-pyridylmethyl)piperazin-1-…

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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) -0.11 3.13 -41.18 2 5 1 53 275.376 3 ↓
Mid Mid (pH 6-8) -0.11 5.34 -103.04 3 5 2 54 276.384 3 ↓

Analogs

36771569
36771569
36771570
36771570
36771571
36771571
36771572
36771572

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-[4-(3-pyridylmethyl)piperazin-1-yl]methanone [(2S,4S)-4-hydroxypyrrolidin-2-y…

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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) -1.02 -0.12 -46.5 3 6 1 73 291.375 3 ↓
Mid Mid (pH 6-8) -1.02 2.1 -109.51 4 6 2 74 292.383 3 ↓

Analogs

36771569
36771569
36771570
36771570
36771571
36771571
36771572
36771572

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-[4-(3-pyridylmethyl)piperazin-1-yl]methanone [(2R,4S)-4-hydroxypyrrolidin-2-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) -1.02 -0.19 -43.32 3 6 1 73 291.375 3 ↓
Mid Mid (pH 6-8) -1.02 2.03 -105.25 4 6 2 74 292.383 3 ↓

Analogs

36771569
36771569
36771570
36771570
36771571
36771571
36771572
36771572

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-(3-pyridylmethyl)piperazin-1-yl]methanone [(2S,4R)-4-hydroxypyrrolidin-2-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) -1.02 -0.04 -42.18 3 6 1 73 291.375 3 ↓
Mid Mid (pH 6-8) -1.02 2.18 -103.48 4 6 2 74 292.383 3 ↓

Analogs

36771569
36771569
36771570
36771570
36771571
36771571
36771572
36771572

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(3-pyridylmethyl)piperazin-1-yl]methanone [(2R,4R)-4-hydroxypyrrolidin-2-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) -1.02 -0.15 -45.86 3 6 1 73 291.375 3 ↓
Mid Mid (pH 6-8) -1.02 2.07 -108.99 4 6 2 74 292.383 3 ↓

Parameters Provided:

ring.id = 578083
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 = 578083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=578083&filter.purchasability=annotated

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