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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160901
36160901

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(dimethylaminomethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dimethyl-pyrimidin-2-am 4-[7-(dimethylaminomethyl)-2-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.5 0.42 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.5 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) 3.48 14.58 -53.09 1 6 1 51 391.474 5 ↓
Hi High (pH 8-9.5) 3.48 12.05 -11.73 0 6 0 50 390.466 5 ↓
Lo Low (pH 4.5-6) 3.48 15.12 -103.55 2 6 2 52 392.482 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol [3-(2-aminopyrimidin-4-yl)-2-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.7 0.48 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.7 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) 1.86 7.28 -15.33 3 6 0 89 335.342 3 ↓
Lo Low (pH 4.5-6) 1.86 8.07 -31.58 4 6 1 91 336.35 3 ↓

Analogs

36160893
36160893

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(dimethylaminomethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-pyrimidin-2-amine 4-[7-(dimethylaminomethyl)-2-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.17 0.49 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.17 0.49 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) 3.12 12.84 -53.21 2 6 1 60 377.447 5 ↓
Hi High (pH 8-9.5) 3.12 10.31 -11.7 1 6 0 58 376.439 5 ↓
Lo Low (pH 4.5-6) 3.12 13.15 -103.34 3 6 2 61 378.455 5 ↓

Analogs

36160931
36160931
34842835
34842835
28822167
28822167

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(dimethylaminomethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(2,2-dimethylpropyl)pyrim 4-[7-(dimethylaminomethyl)-2-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.15 0.43 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.15 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) 4.82 15.77 -52.08 2 6 1 60 433.555 7 ↓
Hi High (pH 8-9.5) 4.82 13.3 -10.65 1 6 0 58 432.547 7 ↓
Lo Low (pH 4.5-6) 4.82 16.08 -102.45 3 6 2 61 434.563 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(aminomethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine 4-[7-(aminomethyl)-2-(4-fluoroph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.18 0.55 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.18 0.55 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) 1.70 7.82 -63.46 5 6 1 97 335.366 3 ↓
Hi High (pH 8-9.5) 1.70 7.42 -12.49 4 6 0 95 334.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-fluorophenyl)-7-(methylaminomethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine 4-[2-(4-fluorophenyl)-7-(methyla…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.15 0.53 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.15 0.53 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) 2.08 9.7 -57.49 4 6 1 86 349.393 4 ↓
Hi High (pH 8-9.5) 2.08 8.25 -12 3 6 0 81 348.385 4 ↓

Analogs

34842835
34842835
36160910
36160910

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-(dimethylaminomethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-propyl-pyrimidin-2-amine 4-[7-(dimethylaminomethyl)-2-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.13 0.46 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.13 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) 4.00 14.44 -52.64 2 6 1 60 405.501 7 ↓
Hi High (pH 8-9.5) 4.00 11.96 -10.68 1 6 0 58 404.493 7 ↓
Lo Low (pH 4.5-6) 4.00 14.68 -102.89 3 6 2 61 406.509 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-fluorophenyl)-3-pyrimidin-4-yl-imidazo[1,2-a]pyridin-7-yl]-N,N-dimethyl-methanamine 1-[2-(4-fluorophenyl)-3-pyrimidi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.9 0.47 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.9 0.47 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) 2.52 12.34 -53.31 1 5 1 48 348.405 4 ↓
Hi High (pH 8-9.5) 2.52 9.81 -11.45 0 5 0 46 347.397 4 ↓
Lo Low (pH 4.5-6) 2.52 13.14 -103.34 2 5 2 49 349.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-7-carbonitrile 3-(2-aminopyrimidin-4-yl)-2-(4-f…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 11.3 0.45 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 11.3 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) 2.27 10.2 -12.6 2 6 0 93 330.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine 4-[7-chloro-2-(4-fluorophenyl)im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.7 0.50 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.7 0.50 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) 3.20 10.32 -10.33 2 5 0 69 339.761 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-fluorophenyl)-3-(2-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethyl-methanamin 1-[2-(4-fluorophenyl)-3-(2-metho…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8-1-E CGMP-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.6 0.43 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 2.6 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) 2.90 9.41 -56.54 1 6 1 57 378.431 5 ↓
Hi High (pH 8-9.5) 2.90 6.94 -13.4 0 6 0 56 377.423 5 ↓
Lo Low (pH 4.5-6) 2.90 10.3 -106.49 2 6 2 58 379.439 5 ↓

Parameters Provided:

ring.id = 78480
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 = 78480 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78480&filter.purchasability=annotated

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