UCSF

ZINC27651944

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 34 Yes

Popular Name: [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(4R)-3,4-dihydro-2H-1,5-benzodioxepin-4-y [4-(4-amino-6,7-dimethoxy-quinaz…

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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) 2.35 8.62 -48.38 3 10 1 114 466.518 4 ↓
Hi High (pH 8-9.5) 2.35 8.22 -23.17 2 10 0 112 465.51 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 4 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 3.8 0.35 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 3.8 0.35 Binding ≤ 10μM

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