UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36161059
36161059

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Popular Name: 4-[2-(4-fluorophenyl)-5-[(2R)-1-methyl-2-piperidyl]-1H-pyrrol-3-yl]pyridine 4-[2-(4-fluorophenyl)-5-[(2R)-1-…

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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 0.48 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) 4.26 11.22 -42.12 2 3 1 33 336.434 3 ↓
Hi High (pH 8-9.5) 4.26 8.98 -5.28 1 3 0 32 335.426 3 ↓
Lo Low (pH 4.5-6) 4.26 11.7 -87.18 3 3 2 34 337.442 3 ↓

Analogs

36161054
36161054

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Popular Name: 4-[2-(4-fluorophenyl)-5-[(2S)-1-methyl-2-piperidyl]-1H-pyrrol-3-yl]pyridine 4-[2-(4-fluorophenyl)-5-[(2S)-1-…

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 0.48 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) 4.26 11.22 -41.7 2 3 1 33 336.434 3 ↓
Hi High (pH 8-9.5) 4.26 8.98 -5.12 1 3 0 32 335.426 3 ↓
Lo Low (pH 4.5-6) 4.26 11.7 -86 3 3 2 34 337.442 3 ↓

Parameters Provided:

ring.id = 78664
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 = 78664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78664&filter.purchasability=annotated

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