UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(1R,5S)-8-[(1R)-1-(6-methyl-3-pyridyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1R)-1-(6-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 130 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1896 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 3 0.44 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 130 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 3 0.44 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 130 0.36 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1896 0.30 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) 2.36 7.45 -47.16 3 5 1 70 366.485 5 ↓
Hi High (pH 8-9.5) 2.36 5.57 -15.01 2 5 0 68 365.477 5 ↓
Lo Low (pH 4.5-6) 2.36 7.89 -106.54 4 5 2 71 367.493 5 ↓

Analogs

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Popular Name: 3-[[(1R,5S)-8-[(1R)-1-(6-chloro-3-pyridyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1R)-1-(6-chloro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1944 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 3.3 0.44 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 90 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 3.3 0.44 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 90 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1944 0.30 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) 3.33 7.26 -51.83 3 5 1 70 386.903 5 ↓
Mid Mid (pH 6-8) 3.33 5.28 -15.52 2 5 0 68 385.895 5 ↓

Parameters Provided:

ring.id = 369660
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 = 369660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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