UCSF

ZINC64540092

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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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) 3.80 8.1 -56.63 4 7 1 95 491.637 9 ↓
Hi High (pH 8-9.5) 3.80 6.84 -13.68 3 7 0 91 490.629 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-2-E Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 93 0.28 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.26 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 162 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 93 0.28 Binding ≤ 1μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 290 0.26 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 93 0.28 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 290 0.26 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 162 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.