UCSF

ZINC01849393

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 30 Yes

Popular Name: 2-(4-(2-Hydroxy-3-tert-butylamino-propoxy)phenyl)-3-methyl-6-methoxy-3,4-dihydroquinazolin-4-o; 4(3H)-Quinazolinone, 2-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-6-methoxy-3-methyl-; LS-140843 2-(4-(2-Hydroxy-3-tert-butylamin…

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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) 3.58 6.15 -51.34 3 7 1 90 412.51 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 77 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 77 0.33 Binding ≤ 1μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 77 0.33 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.