UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160918
36160918

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-fluorophenyl)-5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-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 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.5 0.37 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.5 0.37 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 9.68 -11.55 1 5 0 66 465.525 5 ↓
Lo Low (pH 4.5-6) 4.82 10.93 -41.81 2 5 1 67 466.533 5 ↓

Analogs

36160914
36160914

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-fluorophenyl)-5-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1H-pyrrol-3-yl]pyridine 4-[2-(4-fluorophenyl)-5-[(2R)-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 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.5 0.37 Binding ≤ 1μM
Q8MMZ8_EIMTE Q8MMZ8 CGMP-dependent Protein Kinase, Eimte 1.5 0.37 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 10.62 -14.31 1 5 0 66 465.525 5 ↓
Lo Low (pH 4.5-6) 4.82 11.11 -41.47 2 5 1 67 466.533 5 ↓

Parameters Provided:

ring.id = 78508
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 = 78508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78508&filter.purchasability=annotated

Embed Link to Results