UCSF

ZINC08214375

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2006 37 No

Popular Name: cyasterone cyasterone

Find On: PubMed — Wikipedia — Google

CAS Number: 17086-76-9

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) 0.71 -6.33 -18.09 5 8 0 144 520.663 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0740930A1; US3941879; US5763400; US5831061; US5976515; WO1999058155A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECR-2-E Ecdysone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 62 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ECR_DROME P34021 Ecdysone Receptor, Drome 61.6595002 0.27 Binding ≤ 1μM
ECR_DROME P34021 Ecdysone Receptor, Drome 61.6595002 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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

No pre-computed analogs available. Try a structural similarity search.