UCSF
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Analogs

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

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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 1 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.4 0.46 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 23 0.40 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.4 0.46 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 23 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) 2.75 9.78 -42.65 1 5 1 47 370.448 4 ↓

Analogs

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Popular Name: 3-[[5-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-2-pyridyl]oxy]benzonitrile 3-[[5-(4-cyclobutyl-1,4-diazepan…

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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 2 0.43 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5400 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.8 0.44 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 11 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 5400 0.26 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.8 0.44 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 11 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) 2.32 10.1 -46.18 1 6 1 71 377.468 4 ↓

Analogs

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Popular Name: [6-(2-chlorophenoxy)-3-pyridyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone [6-(2-chlorophenoxy)-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 17 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 17 0.40 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 17 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) 3.22 10.18 -41.87 1 5 1 47 386.903 4 ↓

Parameters Provided:

ring.id = 38857
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 = 38857 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38857&filter.purchasability=annotated

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