UCSF

ZINC64538979

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 Yes

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

Find On: PubMed — Wikipedia — Google

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) 5.16 13.01 -10.08 1 7 0 66 516.715 7 ↓
Mid Mid (pH 6-8) 5.16 13.47 -26.97 2 7 1 68 517.723 7 ↓
Mid Mid (pH 6-8) 5.16 15.28 -45.01 2 7 1 68 517.723 7 ↓
Lo Low (pH 4.5-6) 5.16 15.74 -77.88 3 7 2 69 518.731 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 865 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 865 0.23 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 865 0.23 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.