UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: CI-1011 CI-1011

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 479 0.25 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) 7.68 1.1 -19.39 1 5 0 72 501.733 10 ↓

Analogs

36330879
36330879

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Popular Name: oleylanilide oleylanilide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.36 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.36 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) 8.76 15.61 -8.29 1 2 0 29 357.582 16 ↓

Analogs

4506194
4506194

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Popular Name: BRD-K88544581-001-01-2 BRD-K88544581-001-01-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 926 0.30 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3800 0.27 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 2.43 -12.01 1 5 0 56 393.568 14 ↓

Analogs

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Popular Name: CL-277082 CL-277082

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.27 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.34 Binding ≤ 10μM
THIL-1-E Acetyl-CoA Acetyltransferase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.28 Functional ≤ 10μM
Z50796-1-O Monkey (cluster #1 Of 1), Other Other 810 0.28 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) 8.16 16.33 -6.04 1 3 0 32 430.583 11 ↓

Analogs

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Popular Name: 2-(2-furyl)-4,5-diphenyl-1H-imidazole 2-(2-furyl)-4,5-diphenyl-1H-imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.42 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) 4.53 0.75 -9.09 1 3 0 41 286.334 3 ↓

Analogs

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Popular Name: 1-(2,6-diisopropylphenyl)-3-[(1-phenylcyclopentyl)methyl]urea 1-(2,6-diisopropylphenyl)-3-[(1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.39 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) 5.57 1.28 -6.58 2 3 0 41 378.56 6 ↓

Analogs

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Popular Name: 2-BUTANONE,4-(5-METHOXY-1H-INDOL-3-YL)- 2-BUTANONE,4-(5-METHOXY-1H-INDOL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 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) 4.98 10.71 -9.75 1 4 0 47 362.473 5 ↓
Mid Mid (pH 6-8) 4.98 11.15 -24.56 2 4 1 48 363.481 5 ↓

Analogs

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Popular Name: 2,4,5-Triphenyl-1H-imidazole 2,4,5-Triphenyl-1H-imidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.40 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) 5.39 0.46 -9.03 1 2 0 28 296.373 3 ↓
Mid Mid (pH 6-8) 5.39 0.66 -26.15 2 2 1 29 297.381 3 ↓

Analogs

36876214
36876214
36876685
36876685
36876716
36876716
36876732
36876732
36876739
36876739

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Popular Name: 2-cyclohexyl-4,5-diphenyl-1H-imidazol-3-ium 2-cyclohexyl-4,5-diphenyl-1H-imi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 910 0.37 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) 5.27 12.23 -29.08 2 2 1 30 303.429 3 ↓
Mid Mid (pH 6-8) 5.27 11.84 -9.18 1 2 0 29 302.421 3 ↓

Analogs

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Popular Name: TMP-153 TMP-153

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.37 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) 7.01 0.65 -10.67 2 4 0 54 437.877 3 ↓

Parameters Provided:

annotation.name = SOAT1_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 'SOAT1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=SOAT1_RAT&filter.purchasability=purchasable

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