UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(azepane-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one 2-(azepane-1-carbonyl)-4-isoprop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 62 0.53 Binding ≤ 10μM
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 1), Eukaryotic Eukaryotes 215 0.49 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) 2.43 9.45 -7.77 0 5 0 55 266.341 1 ↓

Analogs

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Popular Name: 4-isopropyl-3-methyl-2-(4-methylpiperazine-1-carbonyl)isoxazol-5-one 4-isopropyl-3-methyl-2-(4-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 314 0.48 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) 0.91 8.28 -45.26 1 6 1 60 268.337 1 ↓
Mid Mid (pH 6-8) 0.91 5.89 -7.35 0 6 0 59 267.329 1 ↓

Analogs

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Popular Name: 2-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]-4-isopropyl-3-methyl-isoxazol-5-one 2-[(3R)-3-(hydroxymethyl)piperid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.47 Binding ≤ 10μM
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.43 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) 1.16 5.55 -11.04 1 6 0 76 282.34 2 ↓

Analogs

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Popular Name: 2-[(3S)-3-(hydroxymethyl)piperidine-1-carbonyl]-4-isopropyl-3-methyl-isoxazol-5-one 2-[(3S)-3-(hydroxymethyl)piperid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.47 Binding ≤ 10μM
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.43 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) 1.16 5.59 -11.1 1 6 0 76 282.34 2 ↓

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.44 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) 2.03 9.88 -11.87 0 7 0 82 324.377 4 ↓

Analogs

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Popular Name: Benzyl benzoate Benzyl benzoate

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And 31 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
MDHC-2-E Malate Dehydrogenase Cytoplasmic (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.67 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.71 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) 3.70 9.11 -6.44 0 2 0 26 212.248 4 ↓

Analogs

34395899
34395899

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Popular Name: Naproxen Naproxen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.49 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
PGH2-2-E Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
Z100741-2-O MC9 (Mast Cells) (cluster #2 Of 2), Other Other 330 0.53 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) 3.38 7.87 -47.82 0 3 -1 49 229.255 3 ↓

Analogs

5849525
5849525
187
187

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Popular Name: Oxybenzone Oxybenzone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 3250 0.45 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) 3.37 4.46 -8.1 1 3 0 47 228.247 3 ↓
Hi High (pH 8-9.5) 3.37 5.24 -49.88 0 3 -1 49 227.239 3 ↓

Analogs

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Popular Name: 2-(4-hydroxypiperidine-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one 2-(4-hydroxypiperidine-1-carbony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 166 0.50 Binding ≤ 10μM
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.47 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) 0.05 4.96 -10.43 1 6 0 76 268.313 1 ↓

Analogs

2388308
2388308

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Popular Name: Bifenox Bifenox

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And 9 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-3-E Hormone Sensitive Lipase (cluster #3 Of 3), Eukaryotic Eukaryotes 430 0.41 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) 5.21 10.08 -10.95 0 6 0 81 342.134 5 ↓

Analogs

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Popular Name: 1-[2-(1H-indol-3-yl)ethyl]triazole-4,5-dicarboxylic-acid-dimethyl-ester 1-[2-(1H-indol-3-yl)ethyl]triazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-1-E Hormone Sensitive Lipase (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.31 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) 1.95 2.84 -12.58 1 8 0 99 328.328 7 ↓

Analogs

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Popular Name: Ethiofencarb Ethiofencarb

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-3-E Hormone Sensitive Lipase (cluster #3 Of 3), Eukaryotic Eukaryotes 370 0.60 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) 2.14 5.26 -9.19 1 3 0 38 225.313 5 ↓

Parameters Provided:

annotation.name = LIPS_RAT
anotation.type = B10
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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'LIPS\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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