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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-bromophenyl)oxazolo[5,4 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 260 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 260 0.30 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) 4.83 10.83 -47.24 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-bromophenyl)oxazolo[5,4 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 260 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 260 0.30 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) 4.83 10.75 -47.5 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-phenyl-oxazolo[5,4-d]pyrim 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.31 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.31 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) 4.05 10.21 -45.79 1 6 1 59 398.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(4-bromophenyl)oxazolo[5,4 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 240 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 240 0.30 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) 4.86 10.84 -45.41 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(4-bromophenyl)oxazolo[5,4 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 240 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 240 0.30 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) 4.86 10.76 -45.77 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin-2- 4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 50 0.33 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 50 0.33 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) 3.12 8.08 -46.16 3 7 1 86 413.505 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin-2- 4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 50 0.33 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 50 0.33 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) 3.12 8.01 -46.39 3 7 1 86 413.505 4 ↓

Parameters Provided:

ring.id = 93218
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 = 93218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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