UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-chloro-4-[[1-[(2-fluoro-4-methoxy-phenyl)methyl]-4-piperidyl]oxy]-N-(2-methoxyethyl)benzamide 3-chloro-4-[[1-[(2-fluoro-4-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) 3.01 -0.15 -48.54 2 6 1 61 451.946 9 ↓

Analogs

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Popular Name: 3-[[1-[(4-fluoro-3-methoxy-phenyl)methyl]-4-piperidyl]oxy]-N-(2-methoxyethyl)benzamide 3-[[1-[(4-fluoro-3-methoxy-pheny…

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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) 2.38 8.24 -50.82 2 6 1 61 417.501 9 ↓

Analogs

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Popular Name: 3-chloro-4-[[1-[(4-fluoro-3-methoxy-phenyl)methyl]-4-piperidyl]oxy]-N-(2-methoxyethyl)benzamide 3-chloro-4-[[1-[(4-fluoro-3-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) 3.01 -0.19 -58.74 2 6 1 61 451.946 9 ↓

Analogs

12206508
12206508

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Popular Name: 3-chloro-4-[[1-[(3-hydroxyphenyl)methyl]-4-piperidyl]oxy]-N-(2-methoxyethyl)benzamide 3-chloro-4-[[1-[(3-hydroxyphenyl…

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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) 2.36 -2.92 -57.28 3 6 1 72 419.929 8 ↓

Analogs

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Popular Name: 2-[[1-[(4-isopropylphenyl)methyl]-4-piperidyl]oxy]-4-methoxy-N-(2-methoxyethyl)benzamide 2-[[1-[(4-isopropylphenyl)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) 4.30 0.66 -44.68 2 6 1 61 441.592 10 ↓

Analogs

12716147
12716147

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Popular Name: 2-[[1-[(3,5-dimethylphenyl)methyl]-4-piperidyl]oxy]-4-methoxy-N-(2-methoxyethyl)benzamide 2-[[1-[(3,5-dimethylphenyl)methy…

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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) 3.62 0.5 -44.95 2 6 1 61 427.565 9 ↓

Analogs

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Popular Name: 3-[[1-[(2-ethoxyphenyl)methyl]-4-piperidyl]oxy]-N-(2-methoxyethyl)benzamide 3-[[1-[(2-ethoxyphenyl)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) 2.62 9.37 -36.52 2 6 1 61 413.538 10 ↓

Analogs

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Popular Name: 3-chloro-N-(2-dimethylaminoethyl)-4-[[1-[(3,4-dimethylphenyl)methyl]-4-piperidyl]oxy]benzamide 3-chloro-N-(2-dimethylaminoethyl…

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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) 3.74 0.85 -101.96 3 5 2 47 446.035 8 ↓

Analogs

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Popular Name: (2S)-2-[4-(2,5-dimethylphenoxy)-1-piperidyl]-2-(4-fluorophenyl)acetamide (2S)-2-[4-(2,5-dimethylphenoxy)-…

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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) 2.98 7.11 -10.36 2 4 0 56 356.441 5 ↓
Mid Mid (pH 6-8) 2.98 8.92 -46 3 4 1 57 357.449 5 ↓

Analogs

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Popular Name: (2R)-2-[4-(2,5-dimethylphenoxy)-1-piperidyl]-2-(4-fluorophenyl)acetamide (2R)-2-[4-(2,5-dimethylphenoxy)-…

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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) 2.98 7.12 -10.38 2 4 0 56 356.441 5 ↓
Mid Mid (pH 6-8) 2.98 8.9 -46.02 3 4 1 57 357.449 5 ↓

Analogs

57835511
57835511

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Popular Name: DNC011214 DNC011214

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 585 0.38 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 585 0.38 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) 1.88 7.45 -40.65 3 4 1 57 311.405 5 ↓
Hi High (pH 8-9.5) 1.88 5.22 -12.49 2 4 0 56 310.397 5 ↓

Analogs

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Popular Name: 2-[[4-(2-methoxyphenoxy)-1-piperidyl]methyl]benzonitrile 2-[[4-(2-methoxyphenoxy)-1-piper…

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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) 2.40 8.59 -11.75 0 4 0 45 322.408 5 ↓
Mid Mid (pH 6-8) 2.40 10.82 -44.57 1 4 1 47 323.416 5 ↓

Analogs

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Popular Name: 2-fluoro-4-[[4-(2-fluorophenoxy)-1-piperidyl]methyl]-6-methoxy-phenol 2-fluoro-4-[[4-(2-fluorophenoxy)…

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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) 2.86 7.94 -56.36 2 4 1 43 350.385 5 ↓
Hi High (pH 8-9.5) 2.86 5.71 -11.8 1 4 0 42 349.377 5 ↓
Hi High (pH 8-9.5) 2.86 6.61 -56.66 0 4 -1 45 348.369 5 ↓

Analogs

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Popular Name: 5-[[4-(2-fluorophenoxy)-1-piperidyl]methyl]-2-hydroxy-benzoic 5-[[4-(2-fluorophenoxy)-1-piperi…

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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) 3.10 9.35 -76.63 2 5 0 74 345.37 5 ↓
Hi High (pH 8-9.5) 3.10 7.11 -56.63 1 5 -1 73 344.362 5 ↓

Analogs

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Popular Name: 2-[[1-[(3-chloro-4-hydroxy-phenyl)methyl]-4-piperidyl]oxy]-4-methoxy-N-(2-methoxyethyl)benzamide 2-[[1-[(3-chloro-4-hydroxy-pheny…

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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) 3.18 7.11 -51.96 3 7 1 81 449.955 9 ↓
Hi High (pH 8-9.5) 3.18 7.87 -67.43 2 7 0 84 448.947 9 ↓

Parameters Provided:

ring.id = 47374
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 = 47374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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