UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[3-[(6-benzoyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic 2-[4-[3-[(6-benzoyl-2-naphthyl)o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1079 0.23 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 2707 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1079 0.23 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2707 0.22 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) 6.05 15.55 -56.55 0 6 -1 81 478.524 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic 2-[4-[3-[(6-benzoyl-1-propyl-2-n…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 578 0.22 Binding ≤ 10μM
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 5377 0.19 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 824 0.22 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.28 Functional ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.20 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 2300 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 578 0.22 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 824 0.22 Binding ≤ 1μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 578 0.22 Binding ≤ 10μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 5377 0.19 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 824 0.22 Binding ≤ 10μM
Z80169 Z80169 Huh-7 (Hepatocellular Carcinoma) 19 0.28 Functional ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 19 0.28 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 2300 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) 7.28 17.69 -56.77 0 6 -1 81 520.605 12 ↓

Parameters Provided:

ring.id = 225100
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 = 225100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225100&filter.purchasability=annotated

Embed Link to Results