UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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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 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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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 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

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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 ↓

Parameters Provided:

ring.id = 89458
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 = 89458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89458&filter.purchasability=annotated

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