UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1225749
1225749

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Popular Name: Cc1ccccc1N2C(=O)/C(=C\c3c[nH]c4c3cccc4)/C(=O)NC2=S Cc1ccccc1N2C(=O)/C(=C\c3c[nH]c4c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.31 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) 2.74 -1.32 -11.77 2 5 0 70 361.426 2 ↓

Analogs

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Popular Name: 5-[(5-bromo-2-thienyl)methylene]-1,3-diethyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(5-bromo-2-thienyl)methylene]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.37 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) 2.36 9.27 -6.69 0 4 0 44 373.297 3 ↓

Analogs

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Popular Name: 1,3-diethyl-5-[(5-methyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone 1,3-diethyl-5-[(5-methyl-2-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.38 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) 1.64 9.34 -6.72 0 4 0 44 308.428 3 ↓

Analogs

16681441
16681441
573661
573661
5823300
5823300
6319944
6319944
341825
341825

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Popular Name: 1,3-diethyl-6-hydroxy-5-(indol-3-ylidenemethyl)-2-thioxo-pyrimidin-4-one 1,3-diethyl-6-hydroxy-5-(indol-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.37 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) 1.67 9.42 -10.28 1 5 0 60 327.409 3 ↓

Analogs

752213
752213

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Popular Name: 5-(1H-indol-3-ylmethylene)-1,3-bis(o-tolyl)-2-thioxo-hexahydropyrimidine-4,6-quinone 5-(1H-indol-3-ylmethylene)-1,3-b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.26 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) 4.69 16.06 -13.53 1 5 0 60 451.551 3 ↓

Analogs

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Popular Name: 1,3-diethyl-5-[(1-methylindol-3-yl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione 1,3-diethyl-5-[(1-methylindol-3-…

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.40 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) 1.74 1.29 -9.13 0 5 0 48 341.436 3 ↓

Parameters Provided:

target.name = TNR1A-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'TNR1A-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=TNR1A-1-E&target.type=B10&filter.purchasability=purchasable

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