UCSF

ZINC19363139

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 37 No

Popular Name: 2-(2-{4-[3-(2-allylphenoxy)-2-hydroxypropyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione 2-(2-{4-[3-(2-allylphenoxy)-2-hy…

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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) 3.79 10.72 -39.34 2 7 1 76 500.619 10 ↓
Mid Mid (pH 6-8) 3.79 10.7 -46.61 2 7 1 76 500.619 10 ↓
Mid Mid (pH 6-8) 3.79 8.46 -16.6 1 7 0 75 499.611 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 293 0.25 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3100 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 293 0.25 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 150 0.26 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 293 0.25 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 150 0.26 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 3100 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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

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