UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36161117
36161117
28963696
28963696

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

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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 0.1 0.41 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.1 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) 4.51 16.59 -53.25 2 6 1 60 453.545 7 ↓
Hi High (pH 8-9.5) 4.51 14.11 -11.7 1 6 0 58 452.537 7 ↓
Lo Low (pH 4.5-6) 4.51 17.37 -103.37 3 6 2 61 454.553 7 ↓

Analogs

34357217
34357217

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Popular Name: 4-[7-(dimethylaminomethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1R)-1-phenylethyl]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 0.32 0.38 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 0.32 0.38 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) 5.07 17.53 -53.05 2 6 1 60 467.572 7 ↓
Hi High (pH 8-9.5) 5.07 14.99 -11.74 1 6 0 58 466.564 7 ↓
Lo Low (pH 4.5-6) 5.07 17.84 -103.57 3 6 2 61 468.58 7 ↓

Analogs

36160905
36160905

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 3 0.34 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 3 0.34 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) 4.88 18.78 -52.92 1 6 1 51 467.572 7 ↓
Hi High (pH 8-9.5) 4.88 16.25 -11.95 0 6 0 50 466.564 7 ↓
Lo Low (pH 4.5-6) 4.88 19.1 -103.82 2 6 2 52 468.58 7 ↓

Parameters Provided:

ring.id = 78495
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 = 78495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78495&filter.purchasability=annotated

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