UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(3-furylmethylamino)-1-piperidyl]ethanone 1-[4-(3-furylmethylamino)-1-pipe…

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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) 0.22 4.46 -50.02 2 4 1 50 223.296 3 ↓
Hi High (pH 8-9.5) 0.22 3.27 -9.72 1 4 0 45 222.288 3 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[2-(methylaminomethyl)-3-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[2-(methylam…

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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) 1.28 5.54 -87.29 3 4 2 37 267.417 6 ↓
Lo Low (pH 4.5-6) 1.28 8.04 -194.39 4 4 3 39 268.425 6 ↓

Analogs

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Popular Name: 1-ethyl-N-[[2-(ethylaminomethyl)-3-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[2-(ethylaminomethyl)…

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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) 1.66 6.4 -86.65 3 4 2 37 281.444 7 ↓
Lo Low (pH 4.5-6) 1.66 8.9 -195.77 4 4 3 39 282.452 7 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[2-(propylaminomethyl)-3-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[2-(propylam…

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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) 2.16 7.15 -87.82 3 4 2 37 295.471 8 ↓
Lo Low (pH 4.5-6) 2.16 9.65 -198.44 4 4 3 39 296.479 8 ↓

Analogs

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Popular Name: 1-ethyl-N-[[2-[(isopropylamino)methyl]-3-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[2-[(isopropylamino)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) 1.95 6.91 -85.62 3 4 2 37 295.471 7 ↓
Lo Low (pH 4.5-6) 1.95 9.42 -196.3 4 4 3 39 296.479 7 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)-3-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[2-(aminomethyl)-3-furyl]meth…

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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) 0.91 3.67 -92.6 4 4 2 48 253.39 5 ↓
Lo Low (pH 4.5-6) 0.91 6.17 -199.56 5 4 3 50 254.398 5 ↓

Analogs

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Popular Name: N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-1-ethyl-N-methyl-piperidin-4-amine N-[[5-(aminomethyl)-2-methyl-3-f…

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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) 1.13 4.51 -85.62 4 4 2 48 267.417 5 ↓
Lo Low (pH 4.5-6) 1.13 7.01 -172.7 5 4 3 50 268.425 5 ↓

Analogs

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Popular Name: 1-ethyl-N-methyl-N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]piperidin-4-amine 1-ethyl-N-methyl-N-[[2-methyl-5-…

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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) 1.50 6.38 -80.4 3 4 2 37 281.444 6 ↓
Lo Low (pH 4.5-6) 1.50 8.88 -168.33 4 4 3 39 282.452 6 ↓

Analogs

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Popular Name: 1-ethyl-N-[[5-(ethylaminomethyl)-2-methyl-3-furyl]methyl]-N-methyl-piperidin-4-amine 1-ethyl-N-[[5-(ethylaminomethyl)…

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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 7.24 -79.69 3 4 2 37 295.471 7 ↓
Lo Low (pH 4.5-6) 1.88 9.74 -168.21 4 4 3 39 296.479 7 ↓

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) 2.31 5.03 -37.17 3 5 1 68 295.403 5 ↓
Mid Mid (pH 6-8) 2.31 6.24 -98.28 4 5 2 73 296.411 5 ↓

Analogs

37786464
37786464
37989784
37989784

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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) 1.61 6.14 -35.7 2 5 1 56 281.376 6 ↓
Lo Low (pH 4.5-6) 1.61 7.37 -99.51 3 5 2 60 282.384 6 ↓
Lo Low (pH 4.5-6) 1.61 5.16 -35.36 2 5 1 59 281.376 6 ↓

Analogs

37989784
37989784

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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) 1.81 6.36 -37.82 2 5 1 56 281.376 7 ↓
Lo Low (pH 4.5-6) 1.81 7.58 -101.49 3 5 2 60 282.384 7 ↓
Lo Low (pH 4.5-6) 1.81 5.36 -35.4 2 5 1 59 281.376 7 ↓

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) 0.30 5.11 -46.74 2 6 1 76 281.332 5 ↓
Hi High (pH 8-9.5) 0.30 3.88 -14.44 1 6 0 72 280.324 5 ↓

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) -0.34 0.89 -40.68 4 7 1 102 296.347 7 ↓
Hi High (pH 8-9.5) -0.34 -0.32 -13.55 3 7 0 98 295.339 7 ↓
Lo Low (pH 4.5-6) -0.33 3.07 -105.71 5 7 2 104 297.355 7 ↓

Analogs

37989784
37989784

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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) 2.37 7.13 -38.54 2 5 1 56 295.403 8 ↓
Lo Low (pH 4.5-6) 2.37 8.36 -102.76 3 5 2 60 296.411 8 ↓
Lo Low (pH 4.5-6) 2.37 6.14 -35.4 2 5 1 59 295.403 8 ↓

Analogs

42430824
42430824
48840249
48840249

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Popular Name: 3-[[methyl(4-piperidyl)amino]methyl]furan-2-carboxylic 3-[[methyl(4-piperidyl)amino]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) 0.32 3.57 -63.54 2 5 0 73 238.287 4 ↓

Analogs

48840249
48840249
42430801
42430801

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Popular Name: 3-[[ethyl(4-piperidyl)amino]methyl]furan-2-carboxylic 3-[[ethyl(4-piperidyl)amino]meth…

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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) 0.70 3.88 -72.27 2 5 0 73 252.314 5 ↓

Analogs

42448025
42448025
48909984
48909984

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Popular Name: 4-(aminomethyl)-N-(3-furylmethyl)-N,1-dimethyl-piperidin-4-amine 4-(aminomethyl)-N-(3-furylmethyl…

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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) -0.02 3.06 -107.49 4 4 2 48 239.363 4 ↓
Hi High (pH 8-9.5) -0.02 2.69 -35.68 3 4 1 47 238.355 4 ↓

Analogs

48909984
48909984
42447999
42447999

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Popular Name: 4-(aminomethyl)-1-ethyl-N-(3-furylmethyl)-N-methyl-piperidin-4-amine 4-(aminomethyl)-1-ethyl-N-(3-fur…

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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) 0.36 3.72 -108.16 4 4 2 48 253.39 5 ↓
Hi High (pH 8-9.5) 0.36 3.35 -34.43 3 4 1 47 252.382 5 ↓

Analogs

52346447
52346447
52346448
52346448
52346474
52346474
52346475
52346475
52346478
52346478

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Popular Name: 4-(aminomethyl)-N,1-dimethyl-N-[(2-methyl-3-furyl)methyl]piperidin-4-amine 4-(aminomethyl)-N,1-dimethyl-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) 0.20 3.87 -109.7 4 4 2 48 253.39 4 ↓
Hi High (pH 8-9.5) 0.20 3.06 -39.16 3 4 1 47 252.382 4 ↓

Parameters Provided:

ring.id = 66965
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 = 66965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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