UCSF

ZINC13796571

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 29 No

Popular Name: (E)-6-[4-[(N'-cyano-N-cyclopropyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[4-[(N'-cyano-N-cyclopropy…

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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) 2.75 15.9 -50.8 2 7 -1 113 388.451 10 ↓
Lo Low (pH 4.5-6) 2.75 16.37 -71.44 3 7 0 114 389.459 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3900 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 3900 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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