UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5689222
5689222
5689261
5689261
5689263
5689263

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Popular Name: 1-cyclohexyl-4-[[(1R)-5-methoxytetralin-1-yl]methyl]piperazine 1-cyclohexyl-4-[[(1R)-5-methoxyt…

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 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 16 0.44 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4260 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 16.4 0.44 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.31 0.53 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 4260 0.30 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 16.4 0.44 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.31 0.53 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) 4.52 10.51 -41.46 1 3 1 17 343.535 4 ↓
Hi High (pH 8-9.5) 4.52 8.38 -3.05 0 3 0 16 342.527 4 ↓
Hi High (pH 8-9.5) 4.52 10.66 -38.24 1 3 1 17 343.535 4 ↓

Analogs

5689222
5689222
5689261
5689261
5689263
5689263

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclohexyl-4-[[(1S)-5-methoxytetralin-1-yl]methyl]piperazine 1-cyclohexyl-4-[[(1S)-5-methoxyt…

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 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 16 0.44 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4260 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 16.4 0.44 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.31 0.53 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 4260 0.30 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 16.4 0.44 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.31 0.53 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) 4.52 11.03 -34.73 1 3 1 17 343.535 4 ↓
Hi High (pH 8-9.5) 4.52 10.66 -3.4 0 3 0 16 342.527 4 ↓
Hi High (pH 8-9.5) 4.52 12.9 -40.27 1 3 1 17 343.535 4 ↓

Parameters Provided:

ring.id = 126825
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 = 126825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126825&filter.purchasability=annotated

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