UCSF

ZINC64540466

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 36 Yes

Popular Name: (2R)-1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-4-piperidyl]amino]-3-phenoxy-propan- (2R)-1-[2-hydroxyethyl-[1-(5-phe…

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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) 4.07 9.82 -46.1 3 7 1 83 505.664 10 ↓
Hi High (pH 8-9.5) 4.07 8.03 -13.43 2 7 0 82 504.656 10 ↓

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 1), Eukaryotic Eukaryotes 150 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 150 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

Rings

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