UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8143662
8143662
8659933
8659933

Draw Identity 99% 90% 80% 70%

Popular Name: CL-639C CL-639C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.45 Binding ≤ 10μM
Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 104 0.43 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) 4.04 9.95 -37.44 2 3 1 35 310.417 3 ↓
Hi High (pH 8-9.5) 4.04 8.99 -3.84 1 3 0 30 309.409 3 ↓

Analogs

8143662
8143662
8659933
8659933

Draw Identity 99% 90% 80% 70%

Popular Name: CL-639C CL-639C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.45 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) 4.04 9.97 -36.73 2 3 1 35 310.417 3 ↓
Hi High (pH 8-9.5) 4.04 8.69 -4.54 1 3 0 30 309.409 3 ↓

Analogs

8659933
8659933
3080604
3080604
3080605
3080605

Draw Identity 99% 90% 80% 70%

Popular Name: CL-639C CL-639C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.45 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) 4.04 -1.24 -41.61 2 3 1 35 310.417 3 ↓

Analogs

3080604
3080604
3080605
3080605
8143662
8143662

Draw Identity 99% 90% 80% 70%

Popular Name: CL-639C CL-639C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.45 Binding ≤ 10μM
Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 104 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 112 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) 4.04 -1.22 -41.72 2 3 1 35 310.417 3 ↓

Analogs

2566231
2566231

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclohexylpentan-1-amine 5-cyclohexylpentan-1-amine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 190 0.78 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) 3.14 5.81 -39.85 3 1 1 28 170.32 5 ↓

Analogs

34412213
34412213

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclohexyl-N-methyl-pentan-1-amine 5-cyclohexyl-N-methyl-pentan-1-a…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 7 0.88 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) 4.12 7.69 -35.37 2 1 1 17 184.347 6 ↓

Analogs

8143640
8143640
8214780
8214780

Draw Identity 99% 90% 80% 70%

Popular Name: tomatidine tomatidine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 583 0.29 Binding ≤ 10μM
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 387 0.30 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) 5.92 -2.67 -33.8 3 3 1 46 416.67 0 ↓

Analogs

8214780
8214780
8143636
8143636

Draw Identity 99% 90% 80% 70%

Popular Name: tomatidine tomatidine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 583 0.29 Binding ≤ 10μM
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 387 0.30 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) 5.92 -2.28 -35.82 3 3 1 46 416.67 0 ↓

Analogs

8143844
8143844
8143848
8143848

Draw Identity 99% 90% 80% 70%

Popular Name: Solasodine Solasodine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 207 0.31 Binding ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 1170 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) 5.73 -2.49 -38.24 3 3 1 46 414.654 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Solasodine Solasodine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 207 0.31 Binding ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 1170 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) 5.73 9.38 -37.25 3 3 1 46 414.654 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-4-(benzyloxymethyl)piperidine 1-benzyl-4-(benzyloxymethyl)pipe…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 4 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) 4.09 12.05 -37 1 2 1 14 296.434 6 ↓

Parameters Provided:

target.name = SGMR1-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'SGMR1-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=SGMR1-3-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results