UCSF

ZINC04097822

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 33 No

Popular Name: PONASTERONE A PONASTERONE A

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CAS Numbers: 13408-56-5 , [13408-56-5]

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) 2.56 -7.09 -10.72 5 6 0 118 464.643 5 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links CRNN_HUMAN ChEBI

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 1 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ECR_LUCCU O18531 Ecdysone Receptor, Luccu 900 0.26 Binding ≤ 1μM
ECR_DROME P34021 Ecdysone Receptor, Drome 1.28824955 0.38 Binding ≤ 1μM
ECR_DROME P34021 Ecdysone Receptor, Drome 1.28824955 0.38 Binding ≤ 10μM
ECR_LUCCU O18531 Ecdysone Receptor, Luccu 900 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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