UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34937021
34937021
41655078
41655078

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Popular Name: 2-cyclohexyl-5-methyl-4H-pyrazol-3-one 2-cyclohexyl-5-methyl-4H-pyrazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 13 0.85 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) 1.99 5.22 -8.43 0 3 0 33 180.251 1 ↓
Mid Mid (pH 6-8) 2.42 3 -5.82 1 3 0 38 180.251 1 ↓

Analogs

34939315
34939315
34939331
34939331
34939336
34939336
34939338
34939338
34939340
34939340

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Popular Name: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol 2-Phenyl-5-trifluoromethyl-2H-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 398 0.56 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) 2.24 5.3 -8.73 1 3 0 38 228.173 2 ↓
Ref Reference (pH 7) 2.33 5.58 -7.26 0 3 0 33 228.173 2 ↓
Mid Mid (pH 6-8) 2.70 3.44 -7.68 1 3 0 38 228.173 2 ↓

Analogs

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Popular Name: 5-methyl-2,4-diphenyl-1,2-dihydro-3H-pyrazol-3-one 5-methyl-2,4-diphenyl-1,2-dihydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 40 0.55 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) 3.05 8.69 -15.45 1 3 0 38 250.301 2 ↓
Mid Mid (pH 6-8) 3.51 6.69 -7.89 1 3 0 38 250.301 2 ↓

Analogs

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Popular Name: N-(5-keto-1-phenyl-2-pyrazolin-3-yl)benzamide N-(5-keto-1-phenyl-2-pyrazolin-3…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 2000 0.38 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) 2.76 5.83 -42.59 1 5 -1 73 278.291 2 ↓

Analogs

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Popular Name: 4-Benzoyl-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one 4-Benzoyl-5-methyl-2-phenyl-1H-p…

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And 25 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 6 0.55 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) 2.71 0.51 -17.17 1 4 0 54 278.311 3 ↓

Analogs

38004135
38004135

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Popular Name: 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone 1-(4-Chlorophenyl)-3-methyl-5-py…

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And 42 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 1 0.90 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) 2.01 5.47 -13.14 1 3 0 38 208.648 1 ↓
Ref Reference (pH 7) 2.46 5.72 -9.41 0 3 0 33 208.648 1 ↓
Mid Mid (pH 6-8) 2.46 3.55 -6.07 1 3 0 38 208.648 1 ↓

Analogs

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Popular Name: CAY10550 CAY10550

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 3 0.57 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) 2.96 2.2 -14.06 0 6 0 78 281.271 3 ↓

Parameters Provided:

target.name = Z81138-2-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 'Z81138-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z81138-2-O&target.type=F10&filter.purchasability=purchasable

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