UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N,N-dimethyl-2-[5-methyl-2-(p-tolyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide N,N-dimethyl-2-[5-methyl-2-(p-to…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 31 0.46 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 31 0.46 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 31 0.46 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 31 0.46 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 31 0.46 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 31 0.46 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 31 0.46 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 31 0.46 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) 2.15 8.82 -18.49 0 5 0 51 308.385 3 ↓

Analogs

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Popular Name: Pyrazolo[1,5-a]pyrimidine, 2-(3,4-dimethoxyphenyl)-5,7-dimethyl- (9CI) Pyrazolo[1,5-a]pyrimidine, 2-(3,…

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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) 2.55 1.7 -14.09 0 5 0 48 283.331 3 ↓

Analogs

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Popular Name: Pyrazolo[1,5-a]pyrimidine, 2-(3,5-dimethoxyphenyl)-5,7-dimethyl- (9CI) Pyrazolo[1,5-a]pyrimidine, 2-(3,…

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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) 2.95 1.38 -13.7 0 5 0 48 283.331 3 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-5,7-di(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 2-(4-chlorophenyl)-5,7-di(triflu…

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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) 5.41 4.92 -6.05 0 3 0 30 365.664 3 ↓

Analogs

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Popular Name: 2-[5,7-dimethyl-2-(4-prop-2-ynoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethyl-acetamide 2-[5,7-dimethyl-2-(4-prop-2-ynox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 4.8 0.40 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 4.8 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) 3.33 11.46 -19.47 0 6 0 60 390.487 7 ↓

Analogs

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Popular Name: 2-[2-(4-ethoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethyl-acetamide 2-[2-(4-ethoxyphenyl)-5,7-dimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 5.7 0.41 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 5.7 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) 3.55 10.92 -18.03 0 6 0 60 380.492 7 ↓

Analogs

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Popular Name: 2-[5,7-dimethyl-2-(4-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethyl-acetamide 2-[5,7-dimethyl-2-(4-propoxyphen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1.4 0.43 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1.4 0.43 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) 4.05 11.66 -17.84 0 6 0 60 394.519 8 ↓

Analogs

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Popular Name: 2-[2-(4-butoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethyl-acetamide 2-[2-(4-butoxyphenyl)-5,7-dimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1571 0.27 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8357 0.24 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1.1 0.42 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1.1 0.42 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 1571 0.27 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 8357 0.24 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) 4.61 12.44 -17.84 0 6 0 60 408.546 9 ↓

Analogs

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Popular Name: ethyl 2-(2-ethoxyphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate ethyl 2-(2-ethoxyphenyl)-7-oxo-4…

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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) 2.72 7.64 -56.78 0 7 -1 89 326.332 6 ↓
Lo Low (pH 4.5-6) 2.27 8.83 -26.53 1 7 0 86 327.34 6 ↓

Parameters Provided:

ring.id = 222477
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 = 222477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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