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

Analogs

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Popular Name: (2R)-2-[[4-[5-(4-fluorophenyl)-4-(4-pyridyl)-1H-pyrrol-2-yl]-1-piperidyl]methyl]-1,4-bis(methylsulfo (2R)-2-[[4-[5-(4-fluorophenyl)-4…

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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 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.41 0.32 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.41 0.32 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) 2.42 8.03 -71.02 2 9 1 108 576.74 7 ↓
Hi High (pH 8-9.5) 2.42 5.87 -23.74 1 9 0 107 575.732 7 ↓
Lo Low (pH 4.5-6) 2.42 8.5 -112.58 3 9 2 109 577.748 7 ↓

Analogs

29125961
29125961

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[5-(4-fluorophenyl)-4-(4-pyridyl)-1H-pyrrol-2-yl]-1-piperidyl]methyl]-1,4-dimethyl-pipera (2S)-2-[[4-[5-(4-fluorophenyl)-4…

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 1 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.08 0.38 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.08 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) 3.67 14.32 -112.21 3 5 2 41 449.618 5 ↓
Hi High (pH 8-9.5) 3.67 9.97 -6.23 1 5 0 38 447.602 5 ↓
Mid Mid (pH 6-8) 3.67 11.92 -43.72 2 5 1 40 448.61 5 ↓

Parameters Provided:

ring.id = 78758
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 = 78758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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