UCSF

ZINC12170472

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 3rd, 2008 37 No

Popular Name: [1-[(2R)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-4-piperidyl]methylBLAHdione [1-[(2R)-2-hydroxy-3-(2-isopropy…

Find On: PubMed — Wikipedia — Google

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) 5.31 -0.01 -43.81 2 6 1 73 501.647 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.27 Binding ≤ 10μM
ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 411 0.24 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 377 0.24 Functional ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1474 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 1000 0.23 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 80 0.27 Binding ≤ 1μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 411 0.24 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 1000 0.23 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 80 0.27 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 411 0.24 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 377 0.24 Functional ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 1474 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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