UCSF

ZINC03995616

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 45 No

Popular Name: USP USP

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17479-19-5 , 24730-10-7

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) 2.83 -5.46 -64.32 4 10 1 119 612.751 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0011246A1; EP0072932A2; EP0077529A2; EP0101879A2; EP0101879B2; EP0129791A2; EP0166183A2; EP0175363A2; EP0180794A1; EP0242812A1; EP0342396A1; EP0411494A2; EP0411494A3; EP0411495A2; EP0411495A3; EP0505608A3; EP0505608B1; EP0684816A1; EP0957914A1; EP100374 IBM Patent Data
Therapy Ergot alkaloid; vasoconstrictor; partial agonist at dopaminergic receptors and adrenoceptors; antagonist at serotonergic SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 631 0.19 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 5000 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1000 0.19 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 5000 0.16 Functional ≤ 10μM

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