UCSF

ZINC13796587

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 33 No

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

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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) 2.52 16.34 -51.88 2 8 -1 126 439.499 11 ↓
Lo Low (pH 4.5-6) 2.52 16.66 -71.46 3 8 0 127 440.507 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 320 0.28 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.29 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6900 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 320 0.28 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 320 0.28 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 6900 0.22 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 130 0.29 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.