UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide 4-[(1R)-1-hydroxyethyl]-N-(3-met…

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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 2.42 -9.59 2 6 0 78 270.358 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-hydroxyethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide 4-[(1S)-1-hydroxyethyl]-N-(3-met…

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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 2.26 -9.89 2 6 0 78 270.358 2 ↓

Analogs

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Popular Name: 4-(2-acetamidoethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide 4-(2-acetamidoethyl)-N-(3-methyl…

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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) 0.67 3.88 -15.84 2 7 0 87 311.411 4 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide 4-(aminomethyl)-N-(3-methyl-1,2,…

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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) -0.12 2.29 -55.77 4 6 1 86 256.355 2 ↓

Analogs

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Popular Name: (3R)-3-(hydroxymethyl)-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (3R)-3-(hydroxymethyl)-3-methyl-…

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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) 0.68 2.4 -11.35 2 6 0 78 270.358 2 ↓

Analogs

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Popular Name: (3S)-3-(hydroxymethyl)-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (3S)-3-(hydroxymethyl)-3-methyl-…

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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) 0.68 2.37 -11.46 2 6 0 78 270.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (3R)-3-(aminomethyl)-N-(3-methyl…

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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) -0.12 2.23 -49.58 4 6 1 86 256.355 2 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (3S)-3-(aminomethyl)-N-(3-methyl…

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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) -0.12 2.27 -49.67 4 6 1 86 256.355 2 ↓

Analogs

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Popular Name: (3R)-N3,N3-diethyl-N1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1,3-dicarboxamide (3R)-N3,N3-diethyl-N1-(3-methyl-…

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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) 1.17 6.06 -11.45 1 7 0 78 325.438 4 ↓

Analogs

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Popular Name: (3S)-N3,N3-diethyl-N1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1,3-dicarboxamide (3S)-N3,N3-diethyl-N1-(3-methyl-…

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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) 1.17 6.1 -11.1 1 7 0 78 325.438 4 ↓

Parameters Provided:

ring.id = 386683
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 = 386683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=386683&filter.purchasability=annotated

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