UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(thietan-3-yloxy)benzamide N-[2-(1,3-benzodioxol-5-yloxy)et…

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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) 3.13 6.08 -14.71 1 6 0 66 373.43 7 ↓

Analogs

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Popular Name: [3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl [3-(octadecylcarbamoyloxymethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.23 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 30 0.23 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 30 0.23 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 57 0.22 Functional ≤ 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) 7.76 25.36 -42.62 1 6 1 69 656.01 29 ↓

Analogs

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Popular Name: [3-(hexadecoxymethyl)thietan-3-yl]methyl [3-(hexadecoxymethyl)thietan-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 596 0.21 Binding ≤ 10μM
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 658 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 596 0.21 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 596 0.21 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 658 0.21 Functional ≤ 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) 6.87 25.65 -35.07 0 4 1 39 584.931 26 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl [3-(octadecylcarbamoyloxymethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.26 Binding ≤ 10μM
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 270 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 28 0.26 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 28 0.26 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 270 0.22 Functional ≤ 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) 7.13 22.42 -42.82 1 6 1 69 611.979 29 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(octadecylcarbamoyloxymethyl)thietan-3-yl]methyl [3-(octadecylcarbamoyloxymethyl)…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.26 Binding ≤ 10μM
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 228 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 20 0.26 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 20 0.26 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 228 0.22 Functional ≤ 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) 5.46 23.48 -43.03 1 6 1 69 605.95 29 ↓

Analogs

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Popular Name: [(2S,4S)-4-(hexadecoxymethyl)thietan-2-yl]methyl [(2S,4S)-4-(hexadecoxymethyl)thi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 99 0.21 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 119 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 99 0.21 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 99 0.21 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 119 0.21 Functional ≤ 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) 5.72 24.14 -46.47 0 7 1 69 655.966 25 ↓

Analogs

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Popular Name: [(2R,4S)-4-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]thietan-2-yl]methyl [(2R,4S)-4-[[acetyl-[(1-ethylpyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 9.8 0.25 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 9.8 0.25 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 61 0.23 Functional ≤ 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) 5.35 21.34 -31.09 1 8 1 89 634.948 26 ↓

Analogs

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Popular Name: [(2R,4R)-4-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]thietan-2-yl]methyl [(2R,4R)-4-[[acetyl-[(1-ethylpyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.27 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 4.3 0.27 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 4.3 0.27 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 57 0.23 Functional ≤ 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) 5.35 21.22 -40.95 1 8 1 89 634.948 26 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl [(2R,4R)-4-(hexadecoxymethyl)thi…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.28 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 52 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 20 0.28 Binding ≤ 1μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 20 0.28 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 52 0.26 Functional ≤ 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) 4.46 20.65 -34.13 0 6 1 60 563.869 23 ↓

Analogs

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Popular Name: N-[(1R)-1-[[3-(4-methoxyphenyl)-6-oxo-pyridazin-1-yl]methyl]propyl]-4-(thietan-3-yloxy)benzamide N-[(1R)-1-[[3-(4-methoxyphenyl)-…

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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 9.97 -13.35 1 7 0 82 465.575 9 ↓

Analogs

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Popular Name: N-[(1R)-1-[[3-(3,4-difluorophenyl)-6-oxo-pyridazin-1-yl]methyl]propyl]-4-(thietan-3-yloxy)benzamide N-[(1R)-1-[[3-(3,4-difluoropheny…

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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) 4.18 10.8 -15.75 1 6 0 73 471.529 8 ↓

Parameters Provided:

ring.id = 70849
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 = 70849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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