UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]ethanone 1-[4-[3-[[4-(3-fluorophenyl)pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 1900 0.24 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) 3.27 9.96 -20.6 1 7 0 66 446.53 6 ↓
Mid Mid (pH 6-8) 3.27 12.12 -59.21 2 7 1 67 447.538 6 ↓
Lo Low (pH 4.5-6) 3.27 12.22 -104.42 3 7 2 68 448.546 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopentyl-[4-[3-[[4-(3-fluorophenyl)pyridazino[4,5-b]indolizin-1-yl]amino]propyl]piperazin-1-yl]me cyclopentyl-[4-[3-[[4-(3-fluorop…

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) 5.02 12.42 -20.01 1 7 0 66 500.622 7 ↓
Mid Mid (pH 6-8) 5.02 14.63 -60.1 2 7 1 67 501.63 7 ↓
Lo Low (pH 4.5-6) 5.02 14.74 -105.29 3 7 2 68 502.638 7 ↓

Parameters Provided:

ring.id = 543602
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 = 543602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543602&filter.purchasability=annotated

Embed Link to Results