UCSF
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Analogs

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Popular Name: (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydrobenzo[b] (2S,3S)-8-methoxy-3-methyl-2-[4-…

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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 0.41 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3800 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.8 0.41 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 3800 0.24 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.8 0.41 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) 3.96 9.72 -45.74 1 6 1 66 446.589 7 ↓

Analogs

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Popular Name: (2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3R)-3-methyl-1-piperidyl]propoxy]phenyl]-2,3-dihydrobenzo[b][1, (2S,3S)-8-methoxy-3-methyl-2-[4-…

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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 0 0.00 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.16 0.43 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 2500 0.25 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.16 0.43 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) 4.38 10.38 -48.07 1 6 1 66 460.616 7 ↓

Analogs

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Popular Name: (2R)-N-(4-ethylphenyl)-4,4-dioxo-2,3-dihydrobenzo[b][1,4]oxathiine-2-carboxamide (2R)-N-(4-ethylphenyl)-4,4-dioxo…

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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) 2.82 5.7 -16.51 1 5 0 72 331.393 3 ↓

Analogs

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Popular Name: (2S)-N-(4-ethylphenyl)-4,4-dioxo-2,3-dihydrobenzo[b][1,4]oxathiine-2-carboxamide (2S)-N-(4-ethylphenyl)-4,4-dioxo…

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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) 2.82 5.69 -16.2 1 5 0 72 331.393 3 ↓

Parameters Provided:

ring.id = 168933
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 = 168933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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