UCSF

ZINC13671556

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 No

Popular Name: 2-[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(hydroxymethyl)benzofuran-7-yl]oxyacetic 2-[3-[2-(1,1-diphenylethylsulfan…

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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) 5.35 12.3 -57.82 1 5 -1 83 461.559 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.27 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2200 0.24 Functional ≤ 10μM
Z50796-1-O Monkey (cluster #1 Of 1), Other Other 3700 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 530 0.27 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 4.5 0.35 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 530 0.27 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 4.5 0.35 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 170 0.29 Functional ≤ 10μM
Z50796 Z50796 Monkey 140 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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