UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-chloro-N-[2-(4-chlorophenyl)ethyl]quinazolin-4-amine 6-chloro-N-[2-(4-chlorophenyl)et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 3440 0.36 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) 4.66 10.34 -7.72 1 3 0 38 318.207 4 ↓

Analogs

40954437
40954437
40351392
40351392

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Popular Name: 4-(4-ethylpiperazin-1-yl)-6-fluoro-quinazoline 4-(4-ethylpiperazin-1-yl)-6-fluo…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 5260 0.39 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) 1.20 8.97 -39.08 1 4 1 33 261.324 2 ↓
Mid Mid (pH 6-8) 1.20 6.75 -4.79 0 4 0 32 260.316 2 ↓

Analogs

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Popular Name: BRD-K50640845-001-01-4 BRD-K50640845-001-01-4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 8130 0.48 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) 3.18 -1.86 -5.42 1 3 0 37 266.142 3 ↓

Analogs

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Popular Name: SMER28 SMER28

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.49 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) 2.95 6.7 -5.28 1 3 0 38 264.126 3 ↓

Analogs

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Popular Name: benzyl-(6-bromoquinazolin-4-yl)amine benzyl-(6-bromoquinazolin-4-yl)a…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 6130 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) 3.70 9.15 -5.33 1 3 0 38 314.186 3 ↓

Analogs

4226385
4226385

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Popular Name: 6-bromo-4-(4-ethylpiperazin-1-yl)-quinazoline 6-bromo-4-(4-ethylpiperazin-1-yl…

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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
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 2210 0.42 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) 2.82 9.51 -39.11 1 4 1 33 322.23 2 ↓
Mid Mid (pH 6-8) 2.82 7.3 -4.4 0 4 0 32 321.222 2 ↓

Analogs

4226385
4226385

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Popular Name: 6-bromo-4-(4-methylpiperazin-1-yl)quinazoline 6-bromo-4-(4-methylpiperazin-1-y…

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And 13 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 1310 0.46 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) 2.44 8.85 -40.47 1 4 1 33 308.203 1 ↓
Mid Mid (pH 6-8) 2.44 6.5 -4.63 0 4 0 32 307.195 1 ↓

Analogs

122260
122260

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Popular Name: 6-bromo-4-(piperazin-1-yl)quinazoline hydrochloride 6-bromo-4-(piperazin-1-yl)quinaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HD-1-E Huntingtin (cluster #1 Of 1), Eukaryotic Eukaryotes 2740 0.46 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) 1.84 -4.31 -45.84 2 4 1 45 294.176 1 ↓

Parameters Provided:

annotation.name = HD_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 'HD\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=HD_HUMAN&filter.purchasability=purchasable

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