UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-[(8-bromo-6-dimethylamino-purin-9-yl)methyl]phenyl]methanesulfonamide N-[3-[(8-bromo-6-dimethylamino-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 1500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1500 0.33 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) 2.86 5.92 -15.63 1 8 0 93 425.312 5 ↓
Mid Mid (pH 6-8) 2.86 5.99 -41.38 0 8 -1 95 424.304 5 ↓

Analogs

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Popular Name: [3-[(8-bromo-6-dimethylamino-purin-9-yl)methyl]phenyl]urea [3-[(8-bromo-6-dimethylamino-pur…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 25 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 25 0.44 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 25 0.44 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) 2.76 5.19 -17.13 3 8 0 102 390.245 4 ↓

Analogs

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Popular Name: 9-[(3-aminophenyl)methyl]-2-chloro-N,N-dimethyl-purin-6-amine 9-[(3-aminophenyl)methyl]-2-chlo…

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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) 2.57 7.1 -11.9 2 6 0 73 302.769 3 ↓

Analogs

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Popular Name: 2-chloro-N,N-dimethyl-9-[(3-nitrophenyl)methyl]purin-6-amine 2-chloro-N,N-dimethyl-9-[(3-nitr…

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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) 3.45 9.93 -21.47 0 8 0 93 332.751 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.69 11.56 -16.03 0 7 0 73 311.345 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.14 11.01 -14.46 0 6 0 70 296.33 6 ↓

Analogs

34607777
34607777

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR7-1-E Toll-like Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 312 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TLR7_HUMAN Q9NYK1 Toll-like Receptor 7, Human 312.3 0.33 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) 2.28 1.48 -55.73 2 10 -1 137 386.388 9 ↓
Mid Mid (pH 6-8) 1.83 3.35 -16.51 3 10 0 134 387.396 9 ↓

Analogs

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Popular Name: 6-chloro-9-[(4-methoxyphenyl)methyl]purine 6-chloro-9-[(4-methoxyphenyl)met…

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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) 2.34 8.49 -13.1 0 5 0 53 274.711 3 ↓

Parameters Provided:

ring.id = 148973
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 = 148973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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