UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [6-(4-fluorophenoxy)-3-pyridyl]-(4-methyl-1,4-diazepan-1-yl)methanone [6-(4-fluorophenoxy)-3-pyridyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 860 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 860 0.35 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 860 0.35 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) 2.09 7.9 -44.76 1 5 1 47 330.383 3 ↓
Hi High (pH 8-9.5) 2.09 5.87 -10.18 0 5 0 46 329.375 3 ↓

Analogs

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Popular Name: (4-ethyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridyl]methanone (4-ethyl-1,4-diazepan-1-yl)-[6-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 34 0.42 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 34 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) 2.46 8.51 -43.38 1 5 1 47 344.41 4 ↓
Hi High (pH 8-9.5) 2.46 6.65 -10.06 0 5 0 46 343.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridyl]methanone 1,4-diazepan-1-yl-[6-(4-fluoroph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 9000 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) 1.49 5.69 -49.3 2 5 1 59 316.356 3 ↓
Hi High (pH 8-9.5) 1.49 4.38 -10.44 1 5 0 54 315.348 3 ↓

Parameters Provided:

ring.id = 40010
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 = 40010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40010&filter.purchasability=annotated

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