UCSF

ZINC64539561

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 35 Yes

Popular Name: N-[(2S)-2-methoxy-3-phenoxy-propyl]-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amin N-[(2S)-2-methoxy-3-phenoxy-prop…

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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) 5.32 15.31 -45.84 1 6 1 52 489.665 9 ↓
Hi High (pH 8-9.5) 5.32 12.62 -8.74 0 6 0 51 488.657 9 ↓

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% )

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