UCSF

ZINC19946846

Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2008 15 Yes

CAS Number: 87642-29-3

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) 1.76 4.45 -43.93 3 3 1 45 200.265 1
Mid Mid (pH 6-8) 1.76 3.08 -5.3 2 3 0 41 199.257 1

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

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 490 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 490 0.59 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 490 0.59 Binding ≤ 10μM

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