UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34595362
34595362
34595363
34595363
34595364
34595364
34595365
34595365

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Popular Name: 4-bromo-N-methyl-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-bromo-N-methyl-N-[(5R,6S)-4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 670 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 670 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 17 0.49 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 670 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 17 0.49 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) 3.60 9.98 -44.71 1 3 1 25 366.323 2 ↓

Analogs

34986766
34986766

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Popular Name: 4-methoxy-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-methoxy-N-[(5R,6S)-4-methyl-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2200 0.36 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) 3.08 7.86 -42.89 2 4 1 43 303.426 3 ↓

Analogs

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Popular Name: 4-fluoro-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-fluoro-N-[(5R,6S)-4-methyl-4-a…

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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) 3.19 8.59 -42.55 2 3 1 34 291.39 2 ↓

Analogs

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Popular Name: 3,4-dichloro-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 3,4-dichloro-N-[(5R,6S)-4-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 210 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 210 0.42 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 210 0.42 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) 4.31 9.49 -39.92 2 3 1 34 342.29 2 ↓

Analogs

3990029
3990029

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Popular Name: 4-chloro-N-[(5S,6R)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-chloro-N-[(5S,6R)-4-methyl-4-a…

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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) 3.70 9.03 -39.58 2 3 1 34 307.845 2 ↓

Parameters Provided:

ring.id = 11703
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 = 11703 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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