UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: CAY10471 CAY10471

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 653 0.30 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.29 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1394 0.28 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6852 0.25 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Functional ≤ 10μM
Z81011-1-O Human Cell Lines (cluster #1 Of 3), Other Other 3 0.41 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) 3.22 10.62 -54.35 0 6 -1 82 415.466 5 ↓

Analogs

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Popular Name: CAY10471 CAY10471

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 653 0.30 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1394 0.28 Binding ≤ 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) 3.22 10.67 -51.88 0 6 -1 82 415.466 5 ↓

Analogs

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Popular Name: 2-(9-((4-Chlorophenyl)thio)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic acid 2-(9-((4-Chlorophenyl)thio)-6-fl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 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) 3.00 0.88 -44.19 0 3 -1 45 374.844 4 ↓

Analogs

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Popular Name: 2-(9-((4-Chlorophenyl)thio)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic acid 2-(9-((4-Chlorophenyl)thio)-6-fl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 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) 3.00 12.11 -44.05 0 3 -1 45 374.844 4 ↓

Analogs

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Popular Name: A-66900 A-66900

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8200 0.34 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.34 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.51 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 250 0.44 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) 3.56 11.14 -47.47 0 3 -1 53 280.347 7 ↓
Lo Low (pH 4.5-6) 3.56 11.78 -67.86 1 3 0 54 281.355 7 ↓

Analogs

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Popular Name: grel grel

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.33 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.33 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1000 0.25 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) 4.61 11.84 -53.71 1 6 -1 99 483.997 11 ↓
Lo Low (pH 4.5-6) 4.61 12.31 -71.13 2 6 0 100 485.005 11 ↓

Analogs

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Popular Name: Ridogrel Ridogrel

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.28 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.27 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 3300 0.30 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2830 0.30 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) 3.32 3.26 -51.83 0 5 -1 74 365.331 9 ↓

Analogs

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Popular Name: troban troban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 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) 4.10 -3.29 -55.28 1 7 -1 104 439.532 11 ↓

Analogs

3798772
3798772

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Popular Name: BAY-u3405 BAY-u3405

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6140 0.25 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.35 Binding ≤ 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) 3.25 9.39 -50.17 1 6 -1 91 415.466 6 ↓

Analogs

538278
538278

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Popular Name: Ramatroban Ramatroban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.34 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6140 0.25 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.35 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 461 0.31 Functional ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.39 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 50 0.35 Functional ≤ 10μM
Z81011-1-O Human Cell Lines (cluster #1 Of 3), Other Other 10 0.39 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) 3.25 9.36 -49.74 1 6 -1 91 415.466 6 ↓

Analogs

34826099
34826099
3961849
3961849

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Popular Name: 2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid 2-(4-(4-Chlorobenzyl)-7-fluoro-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1050 0.29 Binding ≤ 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) 1.07 10.3 -51.73 0 5 -1 79 434.896 5 ↓

Analogs

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Popular Name: MF498 MF498

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.19 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.19 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.18 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.27 Binding ≤ 10μM
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.20 Binding ≤ 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) 4.47 10.46 -61.22 0 10 -1 130 602.689 11 ↓

Analogs

27646610
27646610
34826099
34826099

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Popular Name: 2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid 2-(4-(4-Chlorobenzyl)-7-fluoro-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 745 0.30 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
PE2R1-1-E Prostanoid EP1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1160 0.29 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 136 0.33 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 892 0.29 Binding ≤ 10μM
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9991 0.24 Binding ≤ 10μM
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6628 0.25 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Functional ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.30 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) 1.07 -1.2 -48.64 0 5 -1 79 434.896 5 ↓
Hi High (pH 8-9.5) 7.27 15.64 -7.97 0 3 0 36 414.545 3 ↓

Analogs

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Popular Name: Daltroban Daltroban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 62 0.44 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 63 0.44 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.45 Functional ≤ 10μM
Z50512-6-O Cavia Porcellus (cluster #6 Of 7), Other Other 500 0.38 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 640 0.38 Functional ≤ 10μM
Z50592-6-O Oryctolagus Cuniculus (cluster #6 Of 8), Other Other 120 0.42 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) 2.91 7.16 -51.57 1 5 -1 86 352.819 7 ↓

Analogs

3966374
3966374

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Popular Name: BM567 BM567

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 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) 4.54 4.46 -53.81 2 9 -1 139 411.504 10 ↓
Lo Low (pH 4.5-6) 4.92 6.44 -18.84 3 9 0 133 412.512 9 ↓

Parameters Provided:

target.name = TA2R-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'TA2R-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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