UCSF
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Analogs

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Popular Name: N-benzyl-2-[(5S)-5,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-methyl-acetamide N-benzyl-2-[(5S)-5,8-dihydroxy-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 172 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 172 0.38 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 172 0.38 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) 1.40 6.11 -40.94 3 5 1 65 341.431 4 ↓
Hi High (pH 8-9.5) 1.40 6.64 -41.76 2 5 0 68 340.423 4 ↓
Hi High (pH 8-9.5) 1.40 4.51 -12.4 2 5 0 64 340.423 4 ↓

Analogs

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Popular Name: N-benzyl-2-[(5R)-5,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-methyl-acetamide N-benzyl-2-[(5R)-5,8-dihydroxy-1…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 172 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 172 0.38 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 172 0.38 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) 1.40 5.66 -45 3 5 1 65 341.431 4 ↓
Hi High (pH 8-9.5) 1.40 3.9 -12.83 2 5 0 64 340.423 4 ↓
Hi High (pH 8-9.5) 1.40 6.16 -58.5 2 5 0 68 340.423 4 ↓

Parameters Provided:

ring.id = 366575
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 = 366575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366575&filter.purchasability=annotated

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