UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12651383
12651383

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Popular Name: 1,3-dibenzyl-5-bromo-pyrimidine-2,4-dione 1,3-dibenzyl-5-bromo-pyrimidine-…

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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) 3.38 1.12 -11.41 0 4 0 44 371.234 4 ↓

Analogs

12927304
12927304

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Popular Name: 1,3-bis[(2-chlorophenyl)methyl]pyrimidine-2,4-dione 1,3-bis[(2-chlorophenyl)methyl]p…

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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) 3.58 1.47 -8.25 0 4 0 44 361.228 4 ↓

Analogs

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Popular Name: (Z)-4-(1,3-dibenzyl-2,4-dioxo-pyrimidin-5-yl)-2-hydroxy-4-oxo-but-2-enoic (Z)-4-(1,3-dibenzyl-2,4-dioxo-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 3700 0.25 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 50 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 50 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 200 0.31 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 200 0.31 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 20 0.36 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 20 0.36 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) 0.78 13.8 -53.44 0 8 -1 118 405.386 8 ↓

Analogs

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Popular Name: (Z)-4-[1,3-bis[(2-fluorophenyl)methyl]-2,4-dioxo-pyrimidin-5-yl]-2-hydroxy-4-oxo-but-2-enoic (Z)-4-[1,3-bis[(2-fluorophenyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 600 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 600 0.27 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 4100 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) 1.01 13.75 -52.6 0 8 -1 118 441.366 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-pyrimidin-5-yl]-2-hydroxy-4-oxo-but-2-enoic (Z)-4-[1,3-bis[(4-fluorophenyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 700 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 700 0.27 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 3900 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) 1.11 13.93 -54.69 0 8 -1 118 441.366 8 ↓

Parameters Provided:

ring.id = 66118
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 = 66118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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