UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(8R)-8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-d 3-[(8R)-8-[[(2S,5R)-5-(5-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 230 0.23 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.23 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 330 0.23 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) 2.61 12.29 -29.31 1 13 0 161 578.511 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(8S)-8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-d 3-[(8S)-8-[[(2S,5R)-5-(5-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 230 0.23 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 200 0.23 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 330 0.23 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) 2.61 12.28 -32.52 1 13 0 161 578.511 12 ↓

Analogs

6522938
6522938

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Popular Name: 5-methyl-1-[(2S,5S)-5-[[(3R)-8-methyl-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-tri 5-methyl-1-[(2S,5S)-5-[[(3R)-8-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 460 0.32 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 460 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 4600 0.27 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 460 0.32 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 1250 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) 1.25 6.3 -17.24 1 9 0 109 406.331 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-[(2S,5S)-5-[[(3S)-8-methyl-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-tri 5-methyl-1-[(2S,5S)-5-[[(3S)-8-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 460 0.32 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 460 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 4600 0.27 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 460 0.32 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 1250 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) 1.25 6.3 -18.58 1 9 0 109 406.331 4 ↓

Parameters Provided:

ring.id = 3876
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 = 3876 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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