UCSF

ZINC26825038

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 21 Yes

Popular Name: N-[5-[(1S)-2-(1,1-dimethylpropylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide N-[5-[(1S)-2-(1,1-dimethylpropyl…

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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) 1.54 -1.47 -44.9 5 6 1 103 317.431 7 ↓
Hi High (pH 8-9.5) 1.54 -2.97 -44.1 3 6 -1 101 315.415 7 ↓
Hi High (pH 8-9.5) 1.54 -1.55 -46.65 4 6 0 105 316.423 7 ↓
Hi High (pH 8-9.5) 1.54 -2.81 -14.55 4 6 0 99 316.423 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 3700 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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