UCSF

ZINC29339281

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 27 Yes

Popular Name: 5-[(1S)-2-[[2-(4-aminophenyl)-1,1-dimethyl-ethyl]amino]-1-hydroxy-ethyl]quinoline-2,8-diol 5-[(1S)-2-[[2-(4-aminophenyl)-1,…

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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) 1.81 0.5 -64.67 7 6 1 116 368.457 6 ↓
Hi High (pH 8-9.5) 1.81 0.98 -79.8 6 6 0 119 367.449 6 ↓
Hi High (pH 8-9.5) 1.81 0.81 -46.27 5 6 -1 114 366.441 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.40 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.40 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.40 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 14 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 22 0.40 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 22 0.40 Binding ≤ 1μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 22 0.40 Binding ≤ 1μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 22 0.40 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 22 0.40 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 22 0.40 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 14.2 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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