UCSF

ZINC13796625

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 30 No

Popular Name: (Z)-6-[3-[(N-tert-butyl-N'-cyano-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (Z)-6-[3-[(N-tert-butyl-N'-cyano…

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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) 3.54 16.7 -47.86 2 7 -1 113 404.494 10 ↓
Lo Low (pH 4.5-6) 3.54 14.76 -62.38 3 7 0 114 405.502 10 ↓
Lo Low (pH 4.5-6) 3.54 16.97 -63.48 3 7 0 114 405.502 10 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0547517A1; EP0547517B1; US5482948 IBM Patent Data

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 11 0.37 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 11 0.37 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 4 0.39 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 11 0.37 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 4 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
G alpha (12/13) signalling events
G alpha (q) signalling events
Prostanoid ligand receptors
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
Thromboxane signalling through TP receptor

Rings

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

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