UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-benzhydrylsulfanylethyl)benzofuran-7-yl]oxyacetic 2-[3-(2-benzhydrylsulfanylethyl)…

Find On: PubMed — Wikipedia — Google

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 410 0.30 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 310 0.30 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5900 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 410 0.30 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 310 0.30 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 410 0.30 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 310 0.30 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 560 0.29 Functional ≤ 10μM

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) 5.33 14.68 -54.35 0 4 -1 63 417.506 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 570 0.28 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.34 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 8100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 570 0.28 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 26 0.34 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 570 0.28 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 26 0.34 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 580 0.28 Functional ≤ 10μM

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) 5.77 14.92 -53.93 0 4 -1 63 431.533 9 ↓

Analogs

34560864
34560864
34560868
34560868

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)benzofuran-7-yl]oxyacetic 2-[3-(2-benzhydrylsulfanylethyl)…

Find On: PubMed — Wikipedia — Google

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 750 0.27 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.31 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 460 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 750 0.27 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 88 0.31 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 750 0.27 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 88 0.31 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3300 0.24 Functional ≤ 10μM

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) 4.90 12.07 -58.3 1 5 -1 83 447.532 10 ↓

Analogs

34560864
34560864
34560868
34560868

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

34560864
34560864
34560868
34560868

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 3400 0.23 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.28 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 3800 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 180 0.28 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 3400 0.23 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 180 0.28 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3800 0.22 Functional ≤ 10μM

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) 5.85 12.81 -57.96 1 5 -1 83 475.586 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.41 13.53 -57.71 1 5 -1 83 489.613 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(hydroxymethyl)-3-[2-(2,2,2-trifluoro-1,1-diphenyl-ethyl)sulfanylethyl]benzofuran-7-yl]oxyaceti 2-[2-(hydroxymethyl)-3-[2-(2,2,2…

Find On: PubMed — Wikipedia — Google

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 760 0.24 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 520 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 760 0.24 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 150 0.27 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 760 0.24 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 150 0.27 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1500 0.23 Functional ≤ 10μM

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) 5.90 12.42 -59.74 1 5 -1 83 515.529 11 ↓

Analogs

34560864
34560864
34560868
34560868

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 210 0.27 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.29 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 710 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 210 0.27 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 78 0.29 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 210 0.27 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 78 0.29 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 540 0.26 Functional ≤ 10μM

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) 5.56 13.13 -55.49 1 5 -1 83 475.586 11 ↓

Analogs

34560864
34560864
34560868
34560868

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 5800 0.21 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.29 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 9000 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 72 0.29 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 5800 0.21 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 72 0.29 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2900 0.22 Functional ≤ 10μM

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) 5.83 13.92 -57.28 1 5 -1 83 489.613 12 ↓

Parameters Provided:

ring.id = 150437
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 150437 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150437&filter.purchasability=annotated

Embed Link to Results