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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: VUF 10460 VUF 10460

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 5.01187234 0.58 Binding ≤ 1μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 14.1253754 0.55 Binding ≤ 1μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 14.1253754 0.55 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 5.01187234 0.58 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) 1.82 9.04 -43.94 3 5 1 59 270.36 2 ↓
Mid Mid (pH 6-8) 1.82 6.68 -7.75 2 5 0 58 269.352 2 ↓
Lo Low (pH 4.5-6) 1.82 9.42 -83.73 4 5 2 61 271.368 2 ↓

Analogs

35512584
35512584
11849567
11849567

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Popular Name: 4-(4-ethylpiperazin-1-yl)-2-methyl-6-phenyl-pyrimidine 4-(4-ethylpiperazin-1-yl)-2-meth…

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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) 2.48 -1.07 -40.59 1 4 1 33 283.399 3 ↓

Analogs

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Popular Name: 4-(4-isopropylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine 4-(4-isopropylphenyl)-6-(4-methy…

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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) 3.34 10.94 -43.54 3 5 1 59 312.441 3 ↓
Hi High (pH 8-9.5) 3.34 8.57 -7.28 2 5 0 58 311.433 3 ↓
Mid Mid (pH 6-8) 3.34 11.32 -94.6 4 5 2 61 313.449 3 ↓

Analogs

4268481
4268481
35512578
35512578

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methylpiperazin-1-yl)-6-(o-tolyl)pyrimidin-2-amine 4-(4-methylpiperazin-1-yl)-6-(o-…

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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) 2.23 9.77 -42.41 3 5 1 59 284.387 2 ↓
Mid Mid (pH 6-8) 2.23 7.39 -6.97 2 5 0 58 283.379 2 ↓
Lo Low (pH 4.5-6) 2.23 10.28 -82.76 4 5 2 61 285.395 2 ↓

Analogs

44263303
44263303
35512555
35512555

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Popular Name: 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine 4-(4-methoxyphenyl)-6-(4-methylp…

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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) 1.88 8.35 -44.63 3 6 1 69 300.386 3 ↓
Mid Mid (pH 6-8) 1.88 8.71 -96.21 4 6 2 70 301.394 3 ↓
Mid Mid (pH 6-8) 1.88 5.99 -8.23 2 6 0 68 299.378 3 ↓

Analogs

44263346
44263346
34946770
34946770
35512629
35512629

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Popular Name: 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine 4-(3-methoxyphenyl)-6-(4-methylp…

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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) 1.86 8.34 -46.97 3 6 1 69 300.386 3 ↓
Mid Mid (pH 6-8) 1.86 5.98 -9.9 2 6 0 68 299.378 3 ↓
Lo Low (pH 4.5-6) 1.86 8.72 -85.72 4 6 2 70 301.394 3 ↓

Parameters Provided:

ring.id = 66911
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 = 66911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66911&filter.purchasability=annotated

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