UCSF

ZINC13796609

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 32 No

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

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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) 3.15 11.97 -52.88 2 8 -1 124 457.576 11 ↓
Hi High (pH 8-9.5) 3.15 11.69 -102.34 1 8 -2 126 456.568 11 ↓
Lo Low (pH 4.5-6) 3.15 12.3 -69.65 3 8 0 125 458.584 11 ↓

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 25 0.33 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.28 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.33 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 6100 0.23 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 330 0.28 Functional ≤ 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.