UCSF

ZINC66065893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 25 No

Popular Name: (2E,9R,11S)-9-chloro-15-hydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tet (2E,9R,11S)-9-chloro-15-hydroxy-…

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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) 4.03 8.77 -12.2 1 5 0 73 366.841 1 ↓
Hi High (pH 8-9.5) 4.03 8.9 -48.85 0 5 -1 76 365.833 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGFRA-2-E Platelet-derived Growth Factor Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 9200 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 1200 0.33 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 9200 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
Downstream signal transduction
PIP3 activates AKT signaling
Signaling by PDGF

Rings

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

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