UCSF

ZINC49067004

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 33 Yes

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…

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Download: MOL2 SDF SMILES Flexibase

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 ↓

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

Reactome Annotations from Targets (via Uniprot)

Description Species
DARPP-32 events
G alpha (s) signalling events

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.