UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(3-pyridyl)-1-oxa-3-azaspiro[4.5]decan-2-one 8-[[[1-(2-fluorophenyl)pyrazol-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 0.1 0.45 Functional ≤ 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) 3.51 10.36 -63.63 2 7 1 77 422.484 5 ↓
Mid Mid (pH 6-8) 3.51 9.95 -21.52 1 7 0 72 421.476 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-(2-fluoro-3-pyridyl)-1-oxa-3-azaspiro[4.5]decan- 8-[[[1-(2-fluorophenyl)pyrazol-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 0.1 0.44 Functional ≤ 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) 3.80 10.54 -71.06 2 7 1 77 440.474 5 ↓
Mid Mid (pH 6-8) 3.80 10.13 -23.53 1 7 0 72 439.466 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-2-(2-methyl-3-pyridyl)-4-oxa-2-azaspiro[4.5]decan- 8-[[[1-(2-fluorophenyl)pyrazol-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 0.630957344 0.40 Functional ≤ 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) 3.73 11.23 -20.82 1 7 0 72 435.503 5 ↓
Mid Mid (pH 6-8) 3.73 11.64 -67.7 2 7 1 77 436.511 5 ↓

Parameters Provided:

ring.id = 366818
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 = 366818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366818&filter.purchasability=annotated

Embed Link to Results