UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37825087
37825087
37825088
37825088
44726741
44726741

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Popular Name: (4R)-N-(1-ethyl-4-piperidyl)-N-methyl-thiazolidine-4-carboxamide (4R)-N-(1-ethyl-4-piperidyl)-N-m…

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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) 0.61 5.45 -98.38 3 4 2 41 259.419 3 ↓
Mid Mid (pH 6-8) 0.61 4.36 -42.63 2 4 1 37 258.411 3 ↓

Analogs

37825087
37825087
37825088
37825088
44726741
44726741

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Popular Name: (4S)-N-(1-ethyl-4-piperidyl)-N-methyl-thiazolidine-4-carboxamide (4S)-N-(1-ethyl-4-piperidyl)-N-m…

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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) 0.61 5.45 -87.61 3 4 2 41 259.419 3 ↓
Mid Mid (pH 6-8) 0.61 4.21 -40.97 2 4 1 37 258.411 3 ↓

Analogs

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Popular Name: (4S)-N-(1-ethyl-4-piperidyl)-3-[(Z)-2-methylpent-2-enoyl]thiazolidine-4-carboxamide (4S)-N-(1-ethyl-4-piperidyl)-3-[…

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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) 1.87 8.74 -43.67 2 5 1 54 340.513 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(1-ethyl-4-piperidyl)-3-[(Z)-2-methylpent-2-enoyl]thiazolidine-4-carboxamide (4R)-N-(1-ethyl-4-piperidyl)-3-[…

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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) 1.87 9.14 -45.17 2 5 1 54 340.513 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.51 7.9 -50.83 1 6 1 54 344.501 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.51 8.4 -46.74 1 6 1 54 344.501 4 ↓

Analogs

36135383
36135383
36135384
36135384
36192255
36192255
36192253
36192253
37267597
37267597

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Popular Name: (4R)-N-(2-dimethylaminoethyl)-N-(1-methyl-4-piperidyl)thiazolidine-4-carboxamide (4R)-N-(2-dimethylaminoethyl)-N-…

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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) 0.26 5.92 -98.1 3 5 2 41 302.488 5 ↓
Mid Mid (pH 6-8) 0.26 7.05 -175.96 4 5 3 46 303.496 5 ↓

Analogs

36135383
36135383
36135384
36135384
36192255
36192255
36192253
36192253
37267597
37267597

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-dimethylaminoethyl)-N-(1-methyl-4-piperidyl)thiazolidine-4-carboxamide (4S)-N-(2-dimethylaminoethyl)-N-…

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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) 0.26 5.76 -96.1 3 5 2 41 302.488 5 ↓
Mid Mid (pH 6-8) 0.26 7.05 -172.14 4 5 3 46 303.496 5 ↓

Parameters Provided:

ring.id = 65479
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 = 65479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65479&filter.purchasability=annotated

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