UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20841155
20841155

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl-N-(2-morpholinoethyl)BLAHamine isopropyl-N-(2-morpholinoethyl)B…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.17 8.19 -9.89 1 6 0 63 411.575 5 ↓
Lo Low (pH 4.5-6) 4.17 10.92 -82.52 3 6 2 66 413.591 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-trimethyl-N-(2-morpholinoethyl)BLAHdiamine N-trimethyl-N-(2-morpholinoethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.36 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.37 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 18 0.36 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 9.9 0.37 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4.2 0.39 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 18 0.36 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 9.9 0.37 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4.2 0.39 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) 3.51 7.31 -10 2 7 0 75 426.59 5 ↓
Mid Mid (pH 6-8) 3.51 7.68 -30.46 3 7 1 76 427.598 5 ↓
Mid Mid (pH 6-8) 3.51 9.57 -44.82 3 7 1 76 427.598 5 ↓

Parameters Provided:

ring.id = 71475
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 = 71475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71475&filter.purchasability=annotated

Embed Link to Results