UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4-bromo-2-thienyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine 1-[(4-bromo-2-thienyl)methyl]-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) 3.58 11.17 -96.55 2 2 2 9 345.35 4 ↓
Mid Mid (pH 6-8) 3.58 8.92 -34.22 1 2 1 8 344.342 4 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2R)-2-(5-chloro-2-thienyl)-2-[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) 2.63 7.63 -90.67 4 3 2 35 329.941 5 ↓
Hi High (pH 8-9.5) 2.63 6.67 -34.11 3 3 1 34 328.933 5 ↓
Lo Low (pH 4.5-6) 2.63 9.04 -197.86 5 3 3 37 330.949 5 ↓

Analogs

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Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2S)-2-(5-chloro-2-thienyl)-2-[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) 2.63 7.63 -93.88 4 3 2 35 329.941 5 ↓
Hi High (pH 8-9.5) 2.63 6.48 -35.79 3 3 1 34 328.933 5 ↓
Lo Low (pH 4.5-6) 2.63 9.04 -201.08 5 3 3 37 330.949 5 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2R)-2-(5-bromo-2-thienyl)-2-[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) 2.77 7.73 -90.77 4 3 2 35 374.392 5 ↓
Hi High (pH 8-9.5) 2.77 6.59 -34.83 3 3 1 34 373.384 5 ↓
Lo Low (pH 4.5-6) 2.77 9.15 -198.34 5 3 3 37 375.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-bromo-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2S)-2-(5-bromo-2-thienyl)-2-[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) 2.77 6.94 -94.33 4 3 2 35 374.392 5 ↓
Hi High (pH 8-9.5) 2.77 6.78 -33.41 3 3 1 34 373.384 5 ↓
Lo Low (pH 4.5-6) 2.77 9.15 -201.61 5 3 3 37 375.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-methyl-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2R)-2-(5-methyl-2-thienyl)-2-[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) 2.06 7.05 -87.12 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.06 6.87 -33.77 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.06 9.25 -190.24 5 3 3 37 310.531 5 ↓

Analogs

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Popular Name: (2S)-2-(5-methyl-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2S)-2-(5-methyl-2-thienyl)-2-[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) 2.06 7.84 -90.47 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.06 6.74 -34.19 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.06 9.26 -193.44 5 3 3 37 310.531 5 ↓

Analogs

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Popular Name: (1S,2S)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]-1-(2-thienyl)propan-2-amine (1S,2S)-1-[4-(pyrrolidin-1-ylmet…

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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) 2.23 6.74 -83.68 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.23 6.42 -33.63 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.23 9.32 -194.15 5 3 3 37 310.531 5 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]-1-(2-thienyl)propan-2-amine (1S,2R)-1-[4-(pyrrolidin-1-ylmet…

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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) 2.23 6.67 -90.79 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.23 6.32 -33.8 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.23 9.05 -189.79 5 3 3 37 310.531 5 ↓

Analogs

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Popular Name: (1R,2S)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]-1-(2-thienyl)propan-2-amine (1R,2S)-1-[4-(pyrrolidin-1-ylmet…

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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) 2.23 6.68 -93.26 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.23 6.33 -34.07 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.23 9.08 -187.22 5 3 3 37 310.531 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]-1-(2-thienyl)propan-2-amine (1R,2R)-1-[4-(pyrrolidin-1-ylmet…

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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) 2.23 6.72 -85.17 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.23 6.42 -34.37 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.23 9.3 -191.02 5 3 3 37 310.531 5 ↓

Analogs

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Popular Name: (2R)-2-(3-methyl-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2R)-2-(3-methyl-2-thienyl)-2-[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) 2.21 6.76 -87.21 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.21 6.2 -32.49 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.21 8.98 -189.69 5 3 3 37 310.531 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methyl-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2S)-2-(3-methyl-2-thienyl)-2-[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) 2.21 6.74 -90.07 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.21 6.55 -33.63 3 3 1 34 308.515 5 ↓
Lo Low (pH 4.5-6) 2.21 8.95 -193.2 5 3 3 37 310.531 5 ↓

Analogs

42392299
42392299
42392303
42392303

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Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2R)-2-(4-bromo-2-thienyl)-2-[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) 2.57 7.61 -91.65 4 3 2 35 374.392 5 ↓
Hi High (pH 8-9.5) 2.57 6.47 -35.29 3 3 1 34 373.384 5 ↓
Lo Low (pH 4.5-6) 2.57 9.03 -196.04 5 3 3 37 375.4 5 ↓

Analogs

42392299
42392299
42392303
42392303

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]ethanamine (2S)-2-(4-bromo-2-thienyl)-2-[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) 2.57 6.83 -92.24 4 3 2 35 374.392 5 ↓
Hi High (pH 8-9.5) 2.57 6.66 -34.25 3 3 1 34 373.384 5 ↓
Lo Low (pH 4.5-6) 2.57 9.04 -199 5 3 3 37 375.4 5 ↓

Parameters Provided:

ring.id = 15499
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 = 15499 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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