UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36754187
36754187
39321267
39321267
39321269
39321269
41681621
41681621
41681622
41681622

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Popular Name: 1-Methyl-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-Methyl-N-(2-pyrrolidin-1-yleth…

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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) 0.95 5.72 -80.88 3 3 2 21 213.369 4 ↓
Hi High (pH 8-9.5) 0.95 3.19 -34.42 2 3 1 20 212.361 4 ↓

Analogs

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Popular Name: 1-isopropyl-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-isopropyl-N-(2-pyrrolidin-1-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) 1.62 6.7 -80.03 3 3 2 21 241.423 5 ↓
Hi High (pH 8-9.5) 1.62 4.17 -32.59 2 3 1 20 240.415 5 ↓

Analogs

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Popular Name: 1-ethyl-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-ethyl-N-(2-pyrrolidin-1-ylethy…

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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) 1.33 6.31 -80.39 3 3 2 21 227.396 5 ↓
Hi High (pH 8-9.5) 1.33 3.78 -33.36 2 3 1 20 226.388 5 ↓

Analogs

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Popular Name: 1-propyl-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-propyl-N-(2-pyrrolidin-1-yleth…

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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) 1.83 7.03 -81.58 3 3 2 21 241.423 6 ↓
Hi High (pH 8-9.5) 1.83 4.51 -34.12 2 3 1 20 240.415 6 ↓

Analogs

26896583
26896583

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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) 1.99 5.35 -45.99 2 5 1 49 298.451 6 ↓
Mid Mid (pH 6-8) 1.99 7.79 -123.51 3 5 2 51 299.459 6 ↓
Mid Mid (pH 6-8) 1.99 6.62 -38.14 2 5 1 46 298.451 6 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-(2-pyrrolidin-1-ylethylamino)-1-piperidyl]acetamide N,N-dimethyl-2-[4-(2-pyrrolidin-…

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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) -0.14 6.1 -86.54 3 5 2 41 284.448 6 ↓
Hi High (pH 8-9.5) -0.14 3.6 -38.51 2 5 1 40 283.44 6 ↓

Analogs

44686871
44686871
44686873
44686873
45649867
45649867
45649869
45649869

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Popular Name: 1-prop-2-ynyl-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-prop-2-ynyl-N-(2-pyrrolidin-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) 1.11 3.44 -39.25 2 3 1 23 236.383 5 ↓
Mid Mid (pH 6-8) 1.11 4.7 -34.16 2 3 1 20 236.383 5 ↓
Mid Mid (pH 6-8) 1.11 5.88 -115.67 3 3 2 24 237.391 5 ↓

Analogs

44686881
44686881
44686883
44686883
45692954
45692954
45692957
45692957

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Popular Name: 1-(3-methylbut-2-enyl)-N-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-(3-methylbut-2-enyl)-N-(2-pyrr…

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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 7.35 -113.52 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 2.63 5.98 -32.59 2 3 1 20 266.453 6 ↓
Mid Mid (pH 6-8) 2.63 4.91 -37.56 2 3 1 23 266.453 6 ↓

Analogs

44687006
44687006
44687008
44687008

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Popular Name: 4-(2-pyrrolidin-1-ylethylamino)piperidine-1-carboxamide 4-(2-pyrrolidin-1-ylethylamino)p…

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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) 0.23 0.92 -48.78 4 5 1 66 241.359 4 ↓
Mid Mid (pH 6-8) 0.23 3.38 -125.39 5 5 2 67 242.367 4 ↓
Mid Mid (pH 6-8) 0.23 2.18 -41.53 4 5 1 63 241.359 4 ↓

Analogs

44687181
44687181
44687184
44687184

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Popular Name: N-(2-pyrrolidin-1-ylethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(2-pyrrolidin-1-ylethyl)-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) 1.88 3.48 -40.62 2 3 1 23 280.358 6 ↓
Hi High (pH 8-9.5) 1.88 2.28 -3.49 1 3 0 19 279.35 6 ↓
Mid Mid (pH 6-8) 1.88 5.93 -116.4 3 3 2 24 281.366 6 ↓

Analogs

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Popular Name: N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]-1-prop-2-ynyl-piperidin-4-amine N-[(2S)-3-methyl-2-pyrrolidin-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) 2.22 7.38 -117.8 3 3 2 24 279.472 6 ↓
Mid Mid (pH 6-8) 2.22 5.47 -36.53 2 3 1 23 278.464 6 ↓

Analogs

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Popular Name: N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]-1-prop-2-ynyl-piperidin-4-amine N-[(2R)-3-methyl-2-pyrrolidin-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) 2.22 7.7 -116.92 3 3 2 24 279.472 6 ↓
Mid Mid (pH 6-8) 2.22 5.27 -37 2 3 1 23 278.464 6 ↓

Analogs

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Popular Name: 4-[[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]amino]piperidine-1-carboxamide 4-[[(2S)-3-methyl-2-pyrrolidin-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) 1.34 4.85 -129.99 5 5 2 67 284.448 5 ↓
Hi High (pH 8-9.5) 1.34 3.66 -40.42 4 5 1 63 283.44 5 ↓
Mid Mid (pH 6-8) 1.34 2.94 -46.15 4 5 1 66 283.44 5 ↓

Analogs

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Popular Name: 4-[[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]amino]piperidine-1-carboxamide 4-[[(2R)-3-methyl-2-pyrrolidin-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) 1.34 5.16 -128.16 5 5 2 67 284.448 5 ↓
Hi High (pH 8-9.5) 1.34 4.71 -38.31 4 5 1 63 283.44 5 ↓
Mid Mid (pH 6-8) 1.34 2.57 -47.32 4 5 1 66 283.44 5 ↓

Parameters Provided:

ring.id = 24697
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 = 24697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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