UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34819787
34819787
34819880
34819880
34832257
34832257
34832261
34832261
34832263
34832263

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Popular Name: 5-(4-chlorophenyl)-2-methyl-3-phenyl-pyrazolo[5,1-b]pyrimidine-7-carboxylic 5-(4-chlorophenyl)-2-methyl-3-ph…

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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) 4.90 11.45 -52.4 0 5 -1 70 362.796 3 ↓

Analogs

36615748
36615748
20605437
20605437

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Popular Name: methyl methyl

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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) 4.71 12.1 -9.83 0 5 0 57 343.386 4 ↓

Analogs

36615739
36615739

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Popular Name: methyl methyl

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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) 4.32 10.76 -10.83 0 6 0 66 359.385 5 ↓

Analogs

36615692
36615692
36615739
36615739

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Popular Name: methyl methyl

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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) 4.87 11.02 -11.59 0 6 0 66 395.365 6 ↓

Analogs

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Popular Name: 5-[4-(difluoromethoxy)phenyl]-3-phenyl-pyrazolo[5,1-b]pyrimidine-7-carboxylic 5-[4-(difluoromethoxy)phenyl]-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) 4.61 9.99 -55 0 6 -1 80 380.33 5 ↓

Analogs

36615721
36615721

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Popular Name: 5-(4-chlorophenyl)-3-phenyl-pyrazolo[5,1-b]pyrimidine-7-carboxylic 5-(4-chlorophenyl)-3-phenyl-pyra…

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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) 4.68 10.93 -50.78 0 5 -1 70 348.769 3 ↓

Analogs

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Popular Name: 5-(3-chlorophenyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 5-(3-chlorophenyl)-3-(4-fluoroph…

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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) 6.14 4.4 -7.98 0 3 0 30 391.755 3 ↓

Analogs

14257457
14257457

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Popular Name: 3-(3,4-dimethoxyphenyl)-5-(p-tolyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-(3,4-dimethoxyphenyl)-5-(p-tol…

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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) 5.42 11.56 -12.02 0 5 0 49 413.399 5 ↓

Analogs

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Popular Name: 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 5-(4-bromophenyl)-3-(3,4-dimetho…

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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) 5.78 11.51 -11.81 0 5 0 49 478.268 5 ↓

Analogs

14257457
14257457

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Popular Name: 3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-(3,4-dimethoxyphenyl)-5-(4-met…

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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) 5.03 10.19 -13.32 0 6 0 58 429.398 6 ↓

Analogs

14257454
14257454
14257456
14257456

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Popular Name: 3-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-(3,4-dimethoxyphenyl)-5-phenyl…

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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) 4.97 10.99 -12.2 0 5 0 49 399.372 5 ↓

Analogs

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Popular Name: 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one 3-phenyl-5-(2,3,4,5-tetrafluorop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 600 0.29 Binding ≤ 1μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 600 0.29 Binding ≤ 1μM
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 600 0.29 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 600 0.29 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) 5.66 9.49 -38.64 0 4 -1 53 426.271 3 ↓
Lo Low (pH 4.5-6) 5.21 10.66 -13.86 1 4 0 50 427.279 3 ↓

Analogs

15923376
15923376

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Popular Name: 5-(4-methoxyphenyl)-3-phenyl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one 5-(4-methoxyphenyl)-3-phenyl-2-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1930 0.29 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1930 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 1930 0.29 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 1930 0.29 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) 5.28 8.37 -44.84 0 5 -1 62 384.337 4 ↓
Mid Mid (pH 6-8) 4.83 9.71 -15.21 1 5 0 59 385.345 4 ↓

Parameters Provided:

ring.id = 74640
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 = 74640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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