UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36194889
36194889

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Popular Name: 3-[4-[[3-(p-tolyl)phenyl]methoxy]phenyl]propanoic 3-[4-[[3-(p-tolyl)phenyl]methoxy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FFAR1-1-E Free Fatty Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FFAR1_HUMAN O14842 Free Fatty Acid Receptor 1, Human 120 0.37 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) 5.75 14 -47.24 0 3 -1 49 345.418 7 ↓
Lo Low (pH 4.5-6) 5.75 12.02 -9.7 1 3 0 47 346.426 7 ↓

Analogs

36194889
36194889

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Popular Name: 3-[4-[[3-(m-tolyl)phenyl]methoxy]phenyl]propanoic 3-[4-[[3-(m-tolyl)phenyl]methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FFAR1-1-E Free Fatty Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FFAR1_HUMAN O14842 Free Fatty Acid Receptor 1, Human 240 0.36 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) 5.73 13.99 -47.21 0 3 -1 49 345.418 7 ↓
Lo Low (pH 4.5-6) 5.73 12.01 -9.7 1 3 0 47 346.426 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[3-(o-tolyl)phenyl]methoxy]phenyl]propanoic 3-[4-[[3-(o-tolyl)phenyl]methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FFAR1-1-E Free Fatty Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FFAR1_HUMAN O14842 Free Fatty Acid Receptor 1, Human 27 0.41 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) 5.70 14.01 -46.85 0 3 -1 49 345.418 7 ↓
Lo Low (pH 4.5-6) 5.70 12.03 -9.3 1 3 0 47 346.426 7 ↓

Parameters Provided:

ring.id = 471307
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 = 471307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471307&filter.purchasability=annotated

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