UCSF

ZINC20347397

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2008 37 No

Popular Name: 2-[4-[(2S)-2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazin-1-yl]ethylBLAHdione 2-[4-[(2S)-2-hydroxy-3-(2-isopro…

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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) 4.01 10.99 -42.03 2 7 1 76 502.635 9 ↓
Mid Mid (pH 6-8) 4.01 8.66 -15.47 1 7 0 75 501.627 9 ↓
Mid Mid (pH 6-8) 4.01 11.01 -48.61 2 7 1 76 502.635 9 ↓

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 740 0.23 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.27 Binding ≤ 10μM
ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1480 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 740 0.23 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 70 0.27 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 740 0.23 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 70 0.27 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 1480 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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

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