UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[5-[3-[(7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic 2-[5-[3-[(7-propyl-1H-indol-6-yl…

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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) 4.89 12.34 -52.07 1 6 -1 79 405.474 10 ↓

Analogs

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Popular Name: 2-[5-[3-[(3-cyano-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic 2-[5-[3-[(3-cyano-7-propyl-1H-in…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 759 0.27 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 5211 0.23 Functional ≤ 10μM
PPARD-1-E Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 2620 0.24 Functional ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 9170 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 759 0.27 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 759 0.27 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 5211 0.23 Functional ≤ 10μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 2620 0.24 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 9170 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) 4.57 12.8 -56.03 1 7 -1 103 430.484 10 ↓

Analogs

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Popular Name: 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic 2-[5-[3-[[7-propyl-3-(2,2,2-trif…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 2405 0.22 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.22 Functional ≤ 10μM
PPARD-1-E Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 9170 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2405 0.22 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 2200 0.22 Functional ≤ 10μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 9170 0.20 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) 5.27 13.19 -55.86 1 7 -1 96 501.481 12 ↓

Parameters Provided:

ring.id = 223891
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 = 223891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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