UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26578663
26578663
5893431
5893431

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Popular Name: 9-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]purin-6-ol 9-[2-(hydroxymethyl)-1,3-oxathio…

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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) -0.97 1.24 -22.97 2 7 0 93 254.271 2 ↓
Hi High (pH 8-9.5) -0.52 0.14 -47.69 1 7 -1 96 253.263 2 ↓

Analogs

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Popular Name: [(2S,5R)-5-(6-amino-2-hydroxy-3-pyridyl)-1,3-oxathiolan-2-yl] [(2S,5R)-5-(6-amino-2-hydroxy-3-…

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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 3600 0.29 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 3600 0.29 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) -2.88 0.45 -390.55 3 14 -4 239 450.151 7 ↓
Mid Mid (pH 6-8) -2.88 -0.7 -249.69 4 14 -3 236 451.159 7 ↓

Analogs

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Popular Name: (2R,4S)-4-acetoxy-1,3-oxathiolane-2-carboxylic (2R,4S)-4-acetoxy-1,3-oxathiolan…

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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) -0.05 3.75 -51.54 0 5 -1 76 191.184 3 ↓

Analogs

26494192
26494192
26494200
26494200
26494204
26494204

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Popular Name: N-(phosphonatomethyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]me N-(phosphonatomethyl)carbamic-ac…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 5000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5000 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) -1.86 -1.51 -163.64 3 11 -2 172 364.276 6 ↓
Mid Mid (pH 6-8) -1.86 -2.62 -71.88 4 11 -1 169 365.284 6 ↓

Analogs

26490460
26490460
26490466
26490466
26490471
26490471

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Popular Name: 4-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]butylammonium 4-[[(2S,5R)-5-(4-amino-2-keto-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 800 0.37 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 1000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1000 0.37 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 800 0.37 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) -1.27 -6.57 -66.57 5 9 1 133 345.401 9 ↓

Analogs

26490864
26490864
26490873
26490873
26490878
26490878

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Popular Name: 3-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]propylammonium 3-[[(2S,5R)-5-(4-amino-2-keto-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 300 0.42 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 500 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 500 0.40 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 300 0.42 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) -1.54 1.3 -67.43 5 9 1 133 331.374 8 ↓

Analogs

26498918
26498918
26498924
26498924
26498928
26498928

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Popular Name: N-propylcarbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl-ester N-propylcarbamic-acid-[(2S,5R)-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 5000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5000 0.35 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) 0.28 1.01 -27.85 3 8 0 108 314.367 6 ↓

Analogs

26490734
26490734
26490739
26490739
26493941
26493941
26493945
26493945

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Popular Name: N-butylcarbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl-ester N-butylcarbamic-acid-[(2S,5R)-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 1000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1000 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) 0.84 1.77 -26.73 3 8 0 108 328.394 7 ↓

Analogs

26493223
26493223
26493229
26493229
26493233
26493233

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Popular Name: N-(4-hydroxybutyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methy N-(4-hydroxybutyl)carbamic-acid-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 5000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5000 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) -0.69 -1.6 -30.15 4 9 0 129 344.393 8 ↓

Analogs

26499620
26499620
26499625
26499625
26499628
26499628

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Popular Name: N-(3-hydroxypropyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]meth N-(3-hydroxypropyl)carbamic-acid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 1000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1000 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) -0.96 -2.38 -29.75 4 9 0 129 330.366 7 ↓

Analogs

26490734
26490734
26490739
26490739
26493941
26493941
26493945
26493945

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Popular Name: 4-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonylamino]butylammonium 4-[[(2S,5R)-5-(4-amino-2-keto-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 1000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1000 0.37 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) -1.25 -10.14 -63.18 6 9 1 136 344.417 8 ↓

Analogs

26495367
26495367
26495372
26495372
26495376
26495376

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Popular Name: 3-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonylamino]propylammoniu 3-[[(2S,5R)-5-(4-amino-2-keto-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 1000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1000 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) -1.52 -1.67 -66.02 6 9 1 136 330.39 7 ↓

Analogs

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Popular Name: (R)-(1,3-Oxathiolan-2-yl)methanol (R)-(1,3-Oxathiolan-2-yl)methanol

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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) 0.03 -0.43 -5.67 1 2 0 29 120.173 1 ↓

Analogs

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Popular Name: [(2R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-ethoxycarbonyl-phosphinic [(2R,5S)-5-(4-amino-2-oxo-pyrimi…

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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) -1.21 1.28 -50.62 2 10 -1 146 364.296 7 ↓

Analogs

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Popular Name: [(2S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-ethoxycarbonyl-phosphinic [(2S,5S)-5-(4-amino-2-oxo-pyrimi…

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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) -1.21 1.31 -53.79 2 10 -1 146 364.296 7 ↓

Parameters Provided:

ring.id = 7842
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 = 7842 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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