UCSF

ZINC27315393

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 34 No

Popular Name: (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-(1-oxidopyridin-1-ium-3-yl)hex-5-enoic (E)-6-[4-[2-[(4-chlorophenyl)sul…

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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) 3.36 12.23 -63.13 1 7 -1 112 499.996 11 ↓
Lo Low (pH 4.5-6) 3.36 10.26 -29.84 2 7 0 109 501.004 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 1100 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (12/13) signalling events
G alpha (q) signalling events
Prostanoid ligand receptors
Thromboxane signalling through TP receptor

Rings

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

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