UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dion 3-[[4-[(3R)-3-methylpiperidine-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) -0.80 5.52 -36.29 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.80 6.3 -20.67 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 3-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dion 3-[[4-[(3S)-3-methylpiperidine-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) -0.80 5.51 -36.49 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.80 6.28 -20.98 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2- 3-[[4-(4-methylpiperidine-1-carb…

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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) -0.55 6.19 -36.61 2 6 1 76 410.538 3 ↓
Mid Mid (pH 6-8) -0.55 6.97 -19.95 1 6 0 79 409.53 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.69 6.19 -42.52 2 8 1 102 468.574 6 ↓
Mid Mid (pH 6-8) -0.69 6.98 -25.43 1 8 0 105 467.566 6 ↓
Mid Mid (pH 6-8) -0.69 7.83 -21.44 1 8 0 105 467.566 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.69 6.21 -43.18 2 8 1 102 468.574 6 ↓
Mid Mid (pH 6-8) -0.69 6.99 -26.36 1 8 0 105 467.566 6 ↓
Mid Mid (pH 6-8) -0.69 7.83 -22.23 1 8 0 105 467.566 6 ↓

Analogs

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Popular Name: 3-(4-methyl-1-piperidyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione 3-(4-methyl-1-piperidyl)-4-[[4-(…

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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) -0.80 5.56 -39.5 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.79 6.34 -18.38 1 6 0 79 395.503 3 ↓

Parameters Provided:

ring.id = 52620
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 = 52620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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