UCSF

ZINC19901366

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2008 38 No

Popular Name: 2-(2-{4-[2-hydroxy-3-(2-isopropyl-5-methylphenoxy)propyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione 2-(2-{4-[2-hydroxy-3-(2-isopropy…

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Other Names:

MFCD02943271

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) 4.43 11.63 -42.32 2 7 1 76 516.662 9 ↓
Mid Mid (pH 6-8) 4.43 9.25 -15.63 1 7 0 75 515.654 9 ↓
Mid Mid (pH 6-8) 4.43 11.6 -48.58 2 7 1 76 516.662 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 110 0.26 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 110 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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