UCSF

ZINC00000469

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 15 Yes

Popular Name: Metaproterenol Metaproterenol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 586-06-1 , 586-06-1, 5874-97-5 [meta , 586-06-1, 5874-97-5 [metaproterenol sulfate] , 5874-97-5 , [586-06-1] , [5874-97-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.55 -2.27 -43.64 5 4 1 77 212.269 4 ↓
Hi High (pH 8-9.5) 0.55 -3.53 -6.83 4 4 0 73 211.261 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 224 - 226 Enamine Building Blocks
MP 224...226 Enamine Building Blocks
ALOGPS_SOLUBILITY 6.92e+00 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Indications antiasthmatic, bronchodilator KeyOrganics Bioactives
Indications antiasthmatic, bronchospasm KeyOrganics Bioactives
Therapy bronchodilator SMDC Pharmakon
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392097 NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392097 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4810 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 4810 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

Rings

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