UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2172613
2172613
39854220
39854220
39854221
39854221

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5210 0.27 Binding ≤ 10μM
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4170 0.28 Functional ≤ 10μM
Z100494-1-O C2C12 (Myoblast Cells) (cluster #1 Of 1), Other Other 4170 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 3900 0.28 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) 1.65 6.47 -16.03 1 6 0 82 373.449 6 ↓

Analogs

39854220
39854220
39854221
39854221
2096472
2096472

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5210 0.27 Binding ≤ 10μM
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4170 0.28 Functional ≤ 10μM
Z100494-1-O C2C12 (Myoblast Cells) (cluster #1 Of 1), Other Other 4170 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 3900 0.28 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) 1.65 6.47 -15.7 1 6 0 82 373.449 6 ↓

Analogs

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Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 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) 5.03 7.5 -12.36 2 6 0 85 441.549 5 ↓

Analogs

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Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 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) 5.03 7.29 -12.45 2 6 0 85 441.549 5 ↓

Analogs

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Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 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) 5.03 7.5 -12.94 2 6 0 85 441.549 5 ↓

Analogs

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Popular Name: Troglitazone Troglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2070 0.26 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 780 0.28 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 130 0.31 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) 5.03 7.3 -12.93 2 6 0 85 441.549 5 ↓

Analogs

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Popular Name: LS-100396 LS-100396

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 10 0.80 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) 0.77 1.16 -8.12 0 4 0 46 191.186 2 ↓

Analogs

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Popular Name: Pioglitazone hydrochloride Pioglitazone hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 298 0.37 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 6680 0.29 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 6680 0.29 Functional ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.35 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.35 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 160 0.38 Functional ≤ 10μM
Z80106-1-O COS-1 (Kidney Cells) (cluster #1 Of 1), Other Other 490 0.35 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) 3.07 7.25 -9.6 1 5 0 68 356.447 7 ↓
Lo Low (pH 4.5-6) 3.07 7.61 -36.7 2 5 1 70 357.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pioglitazone hydrochloride Pioglitazone hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 298 0.37 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 6680 0.29 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 6680 0.29 Functional ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.35 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.35 Functional ≤ 10μM
Z80006-1-O 3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 160 0.38 Functional ≤ 10μM
Z80106-1-O COS-1 (Kidney Cells) (cluster #1 Of 1), Other Other 490 0.35 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) 3.07 7.25 -9.32 1 5 0 68 356.447 7 ↓
Lo Low (pH 4.5-6) 3.07 7.61 -37.53 2 5 1 70 357.455 7 ↓

Parameters Provided:

target.name = Z80006-1-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80006-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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