UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(1R,5S)-8-(4-pyridylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-(4-pyridylmethyl)-…

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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 2 0.49 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 241 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7854 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1.5 0.49 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 241 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1.5 0.49 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 241 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7854 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) 1.70 6.27 -51.82 3 5 1 70 338.431 5 ↓
Hi High (pH 8-9.5) 1.70 4.05 -15.09 2 5 0 68 337.423 5 ↓

Analogs

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Popular Name: 3-[[(1R,5S)-8-[(1R)-1-(2-chloro-4-pyridyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1R)-1-(2-chloro-…

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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 13 0.41 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 307 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 13 0.41 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 307 0.34 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 13 0.41 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 307 0.34 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) 3.27 7.34 -52.12 3 5 1 70 386.903 5 ↓
Mid Mid (pH 6-8) 3.27 5.29 -13.96 2 5 0 68 385.895 5 ↓

Analogs

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Popular Name: 3-[[(1R,5S)-8-[(1S)-1-(4-pyridyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1S)-1-(4-pyridyl…

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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 4 0.45 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1410 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 3.7 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 3.7 0.45 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1410 0.32 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) 2.25 6.96 -47.84 3 5 1 70 352.458 5 ↓
Hi High (pH 8-9.5) 2.25 5.05 -13.38 2 5 0 68 351.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,5S)-8-[(1R)-1-(4-pyridyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1R)-1-(4-pyridyl…

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 4 0.45 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1410 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 3.7 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 3.7 0.45 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1410 0.32 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) 2.25 6.91 -48.55 3 5 1 70 352.458 5 ↓
Hi High (pH 8-9.5) 2.25 4.87 -13.88 2 5 0 68 351.45 5 ↓

Parameters Provided:

ring.id = 366788
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 = 366788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366788&filter.purchasability=annotated

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