UCSF

ZINC05972962

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2006 23 No

Popular Name: 15-Deoxy-d-12,14-PGJ2 15-Deoxy-d-12,14-PGJ2

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CAS Number: 87893-55-8

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) 5.21 13.63 -48.4 0 3 -1 57 315.433 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 5600 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 5600 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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