UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4aS,10bS)-8-[(1S)-4-(4-fluorophenyl)-1-methyl-butyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahyd 2-[(4aS,10bS)-8-[(1S)-4-(4-fluor…

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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 3300 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 3300 0.23 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) 6.35 11.2 -47.65 3 5 1 63 469.621 7 ↓

Analogs

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Popular Name: 2-[(4aS,10bS)-8-[(1R)-4-(4-fluorophenyl)-1-methyl-butyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahyd 2-[(4aS,10bS)-8-[(1R)-4-(4-fluor…

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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 3300 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 3300 0.23 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) 6.35 11.2 -48.2 3 5 1 63 469.621 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,10bS)-8-[(1S)-4-(4-fluorophenyl)-1-methyl-butyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahyd 2-[(4aR,10bS)-8-[(1S)-4-(4-fluor…

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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 3300 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 3300 0.23 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) 6.35 11.31 -44.78 3 5 1 63 469.621 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,10bS)-8-[(1R)-4-(4-fluorophenyl)-1-methyl-butyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahyd 2-[(4aR,10bS)-8-[(1R)-4-(4-fluor…

Find On: PubMed — Wikipedia — Google

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 3300 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 3300 0.23 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) 6.35 11.31 -44.68 3 5 1 63 469.621 7 ↓

Analogs

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Popular Name: 1-[(4aS,10bS)-8-[(1R,2R)-1,2-dimethylheptyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chrome 1-[(4aS,10bS)-8-[(1R,2R)-1,2-dim…

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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) 5.87 8.5 -15.54 2 5 0 70 417.59 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,10bS)-8-[(1R,2S)-1,2-dimethylheptyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chrome 1-[(4aS,10bS)-8-[(1R,2S)-1,2-dim…

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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) 5.87 8.49 -15.5 2 5 0 70 417.59 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,10bS)-8-[(1S,2R)-1,2-dimethylheptyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chrome 1-[(4aS,10bS)-8-[(1S,2R)-1,2-dim…

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Activity (Go SEA)

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) 5.87 8.49 -15.79 2 5 0 70 417.59 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,10bS)-8-[(1S,2S)-1,2-dimethylheptyl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chrome 1-[(4aS,10bS)-8-[(1S,2S)-1,2-dim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.87 8.5 -15.76 2 5 0 70 417.59 7 ↓

Parameters Provided:

ring.id = 89535
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 = 89535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89535&filter.purchasability=annotated

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