UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3776592
3776592

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Popular Name: Beraprost Beraprost

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 17 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102352 Z102352 Plasma 17 0.38 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) 3.17 7.38 -56.8 2 5 -1 90 397.491 8 ↓

Analogs

3776592
3776592

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Popular Name: Beraprost Beraprost

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 17 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102352 Z102352 Plasma 17 0.38 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) 3.17 7.72 -56.81 2 5 -1 90 397.491 8 ↓

Analogs

39392275
39392275
39392277
39392277

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Popular Name: (3aS,8bR)-3a-morpholino-1,2,3,8b-tetrahydrocyclopenta[b]benzofuran-7-ol (3aS,8bR)-3a-morpholino-1,2,3,8b…

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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) 2.10 1.83 -6.65 1 4 0 42 261.321 1 ↓

Analogs

39392275
39392275
39392277
39392277

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Popular Name: (3aR,8bR)-3a-morpholino-1,2,3,8b-tetrahydrocyclopenta[b]benzofuran-7-ol (3aR,8bR)-3a-morpholino-1,2,3,8b…

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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) 2.10 0.89 -6.43 1 4 0 42 261.321 1 ↓

Analogs

39392275
39392275
39392277
39392277

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Popular Name: (3aS,8bS)-3a-morpholino-1,2,3,8b-tetrahydrocyclopenta[b]benzofuran-7-ol (3aS,8bS)-3a-morpholino-1,2,3,8b…

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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) 2.10 0.87 -9.15 1 4 0 42 261.321 1 ↓

Analogs

39392275
39392275
39392277
39392277

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,8bS)-3a-morpholino-1,2,3,8b-tetrahydrocyclopenta[b]benzofuran-7-ol (3aR,8bS)-3a-morpholino-1,2,3,8b…

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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) 2.10 1.82 -8.98 1 4 0 42 261.321 1 ↓

Analogs

33820105
33820105
33820106
33820106
34232626
34232626
39294979
39294979
11616375
11616375

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Popular Name: Beraprost sodium Beraprost sodium

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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 80 0.34 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 17 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 7600 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 80 0.34 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 80 0.34 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5700 0.25 Functional ≤ 10μM
Z102352 Z102352 Plasma 17 0.38 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) 3.17 8.01 -56.2 2 5 -1 90 397.491 8 ↓

Analogs

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Popular Name: 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[…

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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) 3.17 8.61 -58.21 2 5 -1 90 397.491 8 ↓
Lo Low (pH 4.5-6) 3.17 6.63 -15.33 3 5 0 87 398.499 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[…

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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) 3.17 8.76 -57.94 2 5 -1 90 397.491 8 ↓
Lo Low (pH 4.5-6) 3.17 6.78 -15.28 3 5 0 87 398.499 8 ↓

Parameters Provided:

ring.id = 13848
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 = 13848 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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