UCSF

ZINC29131651

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 31 Yes

Popular Name: 2-[4-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]ethyl]phenyl]methyl]phenoxy]acetic 2-[4-[[4-[2-[[(2R)-2-(3-chloroph…

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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) 4.28 11.74 -91.09 3 5 0 86 439.939 11 ↓
Hi High (pH 8-9.5) 4.28 10.23 -51.48 2 5 -1 82 438.931 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.32 Functional ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 64 0.32 Functional ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 39 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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