UCSF

ZINC64539016

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

Popular Name: (2S)-1-[3-morpholinopropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-4-piperidyl]amino]-3-phenoxy-pro (2S)-1-[3-morpholinopropyl-[1-(5…

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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) 4.85 12.74 -53.66 2 8 1 75 588.798 12 ↓
Mid Mid (pH 6-8) 4.85 15 -137.66 3 8 2 77 589.806 12 ↓
Mid Mid (pH 6-8) 4.85 12.89 -45.98 2 8 1 75 588.798 12 ↓
Mid Mid (pH 6-8) 4.85 10.17 -11.36 1 8 0 74 587.79 12 ↓

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 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 150 0.23 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.