UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5390388
5390388

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Popular Name: (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (1S,2R,5S)-5-(6-aminopurin-9-yl)…

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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) -1.31 -2.18 -17.63 5 8 0 130 263.257 2 ↓

Analogs

36152030
36152030
36152036
36152036
13558742
13558742

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Popular Name: [(1S,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-pho [(1S,4S)-4-(6-aminopurin-9-yl)cy…

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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 200 0.32 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.32 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 200 0.32 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 200 0.32 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.32 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) -2.37 3.31 -351.02 2 15 -4 241 467.164 8 ↓
Mid Mid (pH 6-8) -2.37 2.16 -215.67 3 15 -3 238 468.172 8 ↓

Analogs

36152036
36152036
36152025
36152025

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Popular Name: [(1R,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-pho [(1R,4R)-4-(6-aminopurin-9-yl)cy…

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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 200 0.32 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.32 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 200 0.32 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 200 0.32 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.32 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) -2.37 3.3 -353.33 2 15 -4 241 467.164 8 ↓
Mid Mid (pH 6-8) -2.37 2.14 -216.98 3 15 -3 238 468.172 8 ↓

Analogs

36152025
36152025

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-pho [(1R,4S)-4-(6-aminopurin-9-yl)cy…

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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 200 0.32 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.32 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 200 0.32 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 200 0.32 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.32 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) -2.37 3.3 -349.63 2 15 -4 241 467.164 8 ↓
Mid Mid (pH 6-8) -2.37 2.15 -214.59 3 15 -3 238 468.172 8 ↓

Analogs

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Popular Name: [(1S,4R)-4-(2,6-diaminopurin-9-yl)-1-cyclopent-2-enyl]methanol [(1S,4R)-4-(2,6-diaminopurin-9-y…

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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) 0.48 2.42 -11.3 5 7 0 116 246.274 2 ↓
Mid Mid (pH 6-8) 0.48 -2.62 -28.49 6 7 1 117 247.282 2 ↓
Mid Mid (pH 6-8) 0.48 2.66 -28.44 6 7 1 117 247.282 2 ↓

Analogs

5390388
5390388
5390389
5390389
5390390
5390390
1793
1793

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Popular Name: (1S,2S,5S)-5-adenin-9-yl-3-methylol-cyclopent-3-ene-1,2-diol (1S,2S,5S)-5-adenin-9-yl-3-methy…

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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) -1.31 -3.24 -18.97 5 8 0 130 263.257 2 ↓

Analogs

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Popular Name: (1S,2R,5S)-5-(6-aminopurin-9-yl)-4-bromo-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (1S,2R,5S)-5-(6-aminopurin-9-yl)…

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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) -0.85 -1.19 -16.84 5 8 0 130 342.153 2 ↓
Hi High (pH 8-9.5) -0.85 -0.44 -47.48 4 8 -1 133 341.145 2 ↓

Analogs

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Popular Name: (1S,2R,5S)-5-(6-aminopurin-9-yl)-4-bromo-cyclopent-3-ene-1,2-diol (1S,2R,5S)-5-(6-aminopurin-9-yl)…

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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) -0.15 1.06 -14.67 4 7 0 110 312.127 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,5S)-5-(6-aminopurin-9-yl)-4-iodo-cyclopent-3-ene-1,2-diol (1S,2R,5S)-5-(6-aminopurin-9-yl)…

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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) 0.12 1.56 -13.96 4 7 0 110 359.127 1 ↓

Parameters Provided:

ring.id = 11367
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 = 11367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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