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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(o-tolylmethyl)-4-piperidyl]urea 1-[[2-(difluoromethoxy)phenyl]me…

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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) 3.93 9.42 -44.1 3 5 1 55 404.481 7 ↓
Hi High (pH 8-9.5) 3.93 7.48 -10.43 2 5 0 54 403.473 7 ↓

Analogs

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Popular Name: 1-(1-benzyl-4-piperidyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea 1-(1-benzyl-4-piperidyl)-3-[(1S)…

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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) 2.39 7.5 -51.94 3 6 1 80 416.567 6 ↓

Analogs

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Popular Name: 1-(1-benzyl-4-piperidyl)-3-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea 1-(1-benzyl-4-piperidyl)-3-[(1R)…

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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) 2.39 7.5 -50.69 3 6 1 80 416.567 6 ↓

Analogs

35905422
35905422

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Popular Name: 1-benzyl-3-[1-[(4-chlorophenyl)methyl]-4-piperidyl]urea 1-benzyl-3-[1-[(4-chlorophenyl)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) 3.64 9.63 -46.55 3 4 1 46 358.893 5 ↓
Hi High (pH 8-9.5) 3.64 7.38 -8.08 2 4 0 44 357.885 5 ↓

Analogs

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Popular Name: 1-(1-benzyl-4-piperidyl)-3-[(1S)-1-(4-chlorophenyl)propyl]urea 1-(1-benzyl-4-piperidyl)-3-[(1S)…

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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) 3.80 10.86 -42.41 3 4 1 46 386.947 6 ↓

Analogs

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Popular Name: 1-(1-benzyl-4-piperidyl)-3-[(1R)-1-(4-chlorophenyl)propyl]urea 1-(1-benzyl-4-piperidyl)-3-[(1R)…

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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) 3.80 10.86 -42.25 3 4 1 46 386.947 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3-(1-benzyl-4-piperidyl)urea 1-benzyl-3-(1-benzyl-4-piperidyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2700 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2700 0.32 Binding ≤ 10μM

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) 2.97 9.05 -43.65 3 4 1 46 324.448 5 ↓

Analogs

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Popular Name: 1-[(2-hydroxyphenyl)methyl]-3-[1-(o-tolylmethyl)-4-piperidyl]-1-propyl-urea 1-[(2-hydroxyphenyl)methyl]-3-[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) 4.98 12.53 -40.47 3 5 1 57 396.555 7 ↓
Hi High (pH 8-9.5) 4.98 10.59 -8.98 2 5 0 56 395.547 7 ↓

Analogs

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Popular Name: 1-(1-benzyl-4-piperidyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea 1-(1-benzyl-4-piperidyl)-3-[[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) 3.12 11.67 -88.49 4 5 2 50 396.579 8 ↓
Hi High (pH 8-9.5) 3.12 9.42 -42.76 3 5 1 49 395.571 8 ↓
Hi High (pH 8-9.5) 3.12 9.34 -41.83 3 5 1 49 395.571 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(4-fluorophenyl)methyl]-4-piperidyl]-1-[(1S)-1-(3-hydroxyphenyl)ethyl]-1-methyl-urea 3-[1-[(4-fluorophenyl)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) 3.98 9.64 -49.94 3 5 1 57 386.491 5 ↓
Hi High (pH 8-9.5) 3.98 7.39 -10.51 2 5 0 56 385.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[(4-fluorophenyl)methyl]-4-piperidyl]-1-[(1R)-1-(3-hydroxyphenyl)ethyl]-1-methyl-urea 3-[1-[(4-fluorophenyl)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) 3.98 8.91 -50.17 3 5 1 57 386.491 5 ↓
Hi High (pH 8-9.5) 3.98 6.65 -11.07 2 5 0 56 385.483 5 ↓

Parameters Provided:

ring.id = 15657
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 = 15657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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