UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-(2-methylpropanoyl)-N-thiazol-2-yl-piperidine-2-carboxamide (2R)-1-(2-methylpropanoyl)-N-thi…

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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) 1.54 6.4 -20.78 1 5 0 62 281.381 3 ↓

Analogs

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Popular Name: (2S)-1-(2-methylpropanoyl)-N-thiazol-2-yl-piperidine-2-carboxamide (2S)-1-(2-methylpropanoyl)-N-thi…

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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) 1.54 6.42 -21.26 1 5 0 62 281.381 3 ↓

Analogs

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Popular Name: (2R)-1-methylsulfonyl-N-thiazol-2-yl-piperidine-2-carboxamide (2R)-1-methylsulfonyl-N-thiazol-…

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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) 0.47 2.18 -13.09 1 6 0 79 289.382 3 ↓

Analogs

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Popular Name: (2S)-1-methylsulfonyl-N-thiazol-2-yl-piperidine-2-carboxamide (2S)-1-methylsulfonyl-N-thiazol-…

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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) 0.47 2.56 -16.04 1 6 0 79 289.382 3 ↓

Analogs

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Popular Name: methyl 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) 1.53 5.35 -14.6 1 6 0 72 321.402 6 ↓
Mid Mid (pH 6-8) 1.53 7.45 -40.79 2 6 1 73 322.41 6 ↓

Analogs

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Popular Name: methyl 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) 1.53 5.35 -14.56 1 6 0 72 321.402 6 ↓
Mid Mid (pH 6-8) 1.53 7.45 -41.36 2 6 1 73 322.41 6 ↓

Analogs

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Popular Name: (2S)-N-(4-isopropylthiazol-2-yl)piperidine-2-carboxamide (2S)-N-(4-isopropylthiazol-2-yl)…

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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) 2.13 4.71 -41.05 3 4 1 59 254.379 3 ↓
Hi High (pH 8-9.5) 2.13 3.38 -7.54 2 4 0 54 253.371 3 ↓
Hi High (pH 8-9.5) 2.31 3.02 -34.79 2 4 0 65 253.371 3 ↓

Analogs

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Popular Name: (2R)-N-(4-isopropylthiazol-2-yl)piperidine-2-carboxamide (2R)-N-(4-isopropylthiazol-2-yl)…

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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) 2.13 4.71 -41.05 3 4 1 59 254.379 3 ↓
Hi High (pH 8-9.5) 2.13 3.33 -7.01 2 4 0 54 253.371 3 ↓
Hi High (pH 8-9.5) 2.31 3.02 -34.8 2 4 0 65 253.371 3 ↓

Analogs

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Popular Name: (2R)-N-(4,5-dimethylthiazol-2-yl)-1-propyl-piperidine-2-carboxamide (2R)-N-(4,5-dimethylthiazol-2-yl…

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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) 2.42 7.8 -38.64 2 4 1 46 282.433 4 ↓
Hi High (pH 8-9.5) 2.60 6.33 -33.95 1 4 0 53 281.425 4 ↓

Analogs

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Popular Name: (2S)-N-(4,5-dimethylthiazol-2-yl)-1-propyl-piperidine-2-carboxamide (2S)-N-(4,5-dimethylthiazol-2-yl…

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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) 2.42 7.8 -38.6 2 4 1 46 282.433 4 ↓
Hi High (pH 8-9.5) 2.60 6.33 -33.93 1 4 0 53 281.425 4 ↓

Analogs

4968596
4968596
4968597
4968597

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Popular Name: (2R)-N-(5-methylthiazol-2-yl)-1-propyl-piperidine-2-carboxamide (2R)-N-(5-methylthiazol-2-yl)-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) 2.20 7.29 -38.52 2 4 1 46 268.406 4 ↓
Hi High (pH 8-9.5) 2.38 5.83 -33.39 1 4 0 53 267.398 4 ↓

Analogs

4968596
4968596
4968597
4968597

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Popular Name: (2S)-N-(5-methylthiazol-2-yl)-1-propyl-piperidine-2-carboxamide (2S)-N-(5-methylthiazol-2-yl)-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) 2.20 7.29 -38.54 2 4 1 46 268.406 4 ↓
Hi High (pH 8-9.5) 2.38 5.83 -33.34 1 4 0 53 267.398 4 ↓

Parameters Provided:

ring.id = 20712
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 = 20712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=20712&filter.purchasability=annotated

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