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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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 ↓

Analogs

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Popular Name: 3-(5-bromo-2-methoxy-phenyl)-1-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one 3-(5-bromo-2-methoxy-phenyl)-1-(…

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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 0.34 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) 4.06 2.4 -11.67 0 5 0 54 407.26 7 ↓

Analogs

6475740
6475740
6641588
6641588
16407651
16407651

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Popular Name: 3-phenyl-1-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one 3-phenyl-1-(3,4,5-trimethoxyphen…

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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 6000 0.33 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1840 0.36 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 8900 0.32 Functional ≤ 10μM
Z80945-2-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other Other 7550 0.33 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 8770 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) 3.44 3.07 -10.62 0 4 0 44 298.338 6 ↓

Analogs

4954154
4954154
4997375
4997375
5156309
5156309
5156319
5156319
7744424
7744424

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Popular Name: 3,4-DIMETHOXYCHALCONE 3,4-DIMETHOXYCHALCONE

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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 8000 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) 3.46 2.63 -10.92 0 3 0 35 268.312 5 ↓

Analogs

4025759
4025759
4100760
4100760
4100761
4100761
4100765
4100765
4100777
4100777

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Popular Name: INN INN

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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 7000 0.33 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 2700 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) 3.91 8.4 -12.56 0 4 0 45 298.338 6 ↓

Analogs

5156309
5156309
5156319
5156319
4954154
4954154

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Popular Name: 1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-prop-2-en-1-one 1-(3,4-dimethoxyphenyl)-3-(4-met…

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And 6 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 6000 0.33 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 10000 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) 3.51 2.64 -12.38 0 4 0 44 298.338 6 ↓

Parameters Provided:

annotation.name = TNR1A_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'TNR1A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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