UCSF
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Analogs

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Popular Name: 3-[[(1R,5S)-8-[(1R)-1-(5-methyl-2-thienyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1R)-1-(5-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 0.46 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 111 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2698 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 2.8 0.46 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 111 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 2.8 0.46 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 111 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2698 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) 3.66 8.59 -42.5 3 4 1 57 371.526 5 ↓
Mid Mid (pH 6-8) 3.66 6.42 -13.22 2 4 0 56 370.518 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,5S)-8-[(1S)-1-(5-methyl-2-thienyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1S)-1-(5-methyl-…

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 2 0.47 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 355 0.35 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8504 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1.6 0.47 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 355 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1.6 0.47 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 355 0.35 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8504 0.27 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) 3.66 8.63 -41.77 3 4 1 57 371.526 5 ↓
Mid Mid (pH 6-8) 3.66 6.46 -12.88 2 4 0 56 370.518 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,5S)-8-(2-thienylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-(2-thienylmethyl)-…

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 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 215 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9359 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 0.43 0.55 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 215 0.39 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 0.43 0.55 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 215 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 9359 0.29 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) 2.88 7.81 -37.17 3 4 1 57 343.472 5 ↓
Mid Mid (pH 6-8) 2.88 5.56 -9.4 2 4 0 56 342.464 5 ↓

Parameters Provided:

ring.id = 366511
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 = 366511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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