UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36152047
36152047
13558740
13558740

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Popular Name: [(1S,4S)-4-(2-amino-6-hydroxy-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phospho [(1S,4S)-4-(2-amino-6-hydroxy-pu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 300 0.30 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 300 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) -3.53 2.68 -357.56 3 16 -4 261 483.163 8 ↓
Mid Mid (pH 6-8) -3.53 1.52 -222.45 4 16 -3 258 484.171 8 ↓

Analogs

36152040
36152040

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Popular Name: [(1R,4R)-4-(2-amino-6-hydroxy-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phospho [(1R,4R)-4-(2-amino-6-hydroxy-pu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 300 0.30 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 300 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) -3.53 2.66 -370.92 3 16 -4 261 483.163 8 ↓
Mid Mid (pH 6-8) -3.53 1.5 -232.79 4 16 -3 258 484.171 8 ↓

Analogs

13642565
13642565

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Popular Name: [(1R,4R)-4-(2-amino-6-hydroxy-purin-9-yl)cyclopent-2-en-1-yl]methyl [(1R,4R)-4-(2-amino-6-hydroxy-pu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 37 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 37 0.35 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 37 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) -3.16 4.31 -369.44 3 16 -4 261 483.163 8 ↓
Mid Mid (pH 6-8) -3.16 3.15 -231.72 4 16 -3 258 484.171 8 ↓

Analogs

60247659
60247659
60247865
60247865
40587688
40587688

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Popular Name: 9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-ol 9-[(1R,4S)-3-fluoro-4-(hydroxyme…

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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) -0.26 3.3 -21.52 2 6 0 84 250.233 2 ↓
Hi High (pH 8-9.5) 0.20 1.23 -54.3 1 6 -1 87 249.225 2 ↓

Parameters Provided:

ring.id = 73449
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 = 73449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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