UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,3R,4S,5R)-2-(4-anilino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3 (2R,3R,4S,5R)-2-(4-anilino-5-phe…

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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 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 0.8 0.41 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 0.8 0.41 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) 3.30 5.25 -14.99 4 8 0 113 418.453 5 ↓

Analogs

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Popular Name: (3S,4R,5R)-5-(4-anilino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-tetrahydrofuran-3,4-diol (3S,4R,5R)-5-(4-anilino-5-phenyl…

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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 4000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 4000 0.24 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) 3.80 9.08 -12.56 3 7 0 92 416.481 4 ↓

Analogs

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Popular Name: (2R,3R,4R)-2-[4-[(4-bromophenyl)amino]-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-dio (2R,3R,4R)-2-[4-[(4-bromophenyl)…

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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 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 5 0.39 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 5 0.39 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) 3.80 8.44 -10.62 3 7 0 92 467.323 4 ↓

Analogs

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Popular Name: (2R,3R,4R)-2-[4-[(4-ethoxyphenyl)amino]-5-phenyl-pyrrolo[3,2-e]pyrimidin-7-yl]tetrahydrofuran-3,4-di (2R,3R,4R)-2-[4-[(4-ethoxyphenyl…

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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 3 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 3 0.37 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 3 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) 3.42 7.97 -12.01 3 8 0 102 432.48 6 ↓

Analogs

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Popular Name: (2R,3R,4R)-2-[4-[(3-ethoxyphenyl)amino]-5-phenyl-pyrrolo[3,2-e]pyrimidin-7-yl]tetrahydrofuran-3,4-di (2R,3R,4R)-2-[4-[(3-ethoxyphenyl…

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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 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 2 0.38 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 2 0.38 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) 3.40 8.01 -13.57 3 8 0 102 432.48 6 ↓

Analogs

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Popular Name: (2R,3R,4R)-2-[5-(3-aminophenyl)-4-[(4-fluorophenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofura (2R,3R,4R)-2-[5-(3-aminophenyl)-…

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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 10 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 10 0.36 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 10 0.36 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) 2.21 5.72 -12.07 5 8 0 118 421.432 4 ↓

Analogs

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Popular Name: 4-[[7-[(2R,3R,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(4-ethoxyphenyl)pyrrolo[3,2-e]pyrimidin-4-yl] 4-[[7-[(2R,3R,4R)-3,4-dihydroxyt…

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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 2 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 2 0.36 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 2 0.36 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) 3.18 8.42 -13.54 3 9 0 125 457.49 6 ↓

Analogs

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Popular Name: 4-[[5-(4-chlorophenyl)-7-[(2R,3R,4R)-3,4-dihydroxytetrahydrofuran-2-yl]pyrrolo[3,2-e]pyrimidin-4-yl] 4-[[5-(4-chlorophenyl)-7-[(2R,3R…

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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 7 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 7 0.36 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 7 0.36 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) 3.42 8.67 -12.76 3 8 0 116 447.882 4 ↓

Analogs

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Popular Name: (2R,3R,4R)-2-[5-(4-ethoxyphenyl)-4-[(2-methoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofu (2R,3R,4R)-2-[5-(4-ethoxyphenyl)…

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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 5 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 5.3 0.34 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 5.3 0.34 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) 3.43 7.59 -13.58 3 9 0 111 462.506 7 ↓

Parameters Provided:

ring.id = 222293
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 = 222293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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