UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[3-(benzenesulfonyl)propyl]-7-benzyloxy-1,2,4,5-tetrahydro-3-benzazepin-1-ol (1R)-3-[3-(benzenesulfonyl)propy…

Find On: PubMed — Wikipedia — Google

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 349 0.28 Binding ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 37 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 37 0.33 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 349 0.28 Binding ≤ 1μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 37 0.33 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 349 0.28 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) 3.54 10.22 -52.02 2 5 1 68 452.596 8 ↓
Hi High (pH 8-9.5) 3.54 8.41 -15.68 1 5 0 67 451.588 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[3-(benzenesulfonyl)propyl]-7-benzyloxy-1,2,4,5-tetrahydro-3-benzazepin-1-ol (1S)-3-[3-(benzenesulfonyl)propy…

Find On: PubMed — Wikipedia — Google

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 349 0.28 Binding ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 37 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 37 0.33 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 349 0.28 Binding ≤ 1μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 37 0.33 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 349 0.28 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) 3.54 9.77 -55.27 2 5 1 68 452.596 8 ↓
Hi High (pH 8-9.5) 3.54 7.79 -14.96 1 5 0 67 451.588 8 ↓

Parameters Provided:

ring.id = 370213
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 = 370213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370213&filter.purchasability=annotated

Embed Link to Results