ZINC 12

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9	-25.13	3	3	1	38	238.399	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.60	8.99	-24.66	3	3	1	38	238.399	4	↓ MOL2 SDF SMILES Flexibase

26478872

Analogs

33692240

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-6-E	Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic	Eukaryotes	8	0.57	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	9.75	-27	4	3	1	50	276.448	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.25	9.46	-26.17	4	3	1	52	276.448	3	↓ MOL2 SDF SMILES Flexibase

968256

Analogs

4076224
4125087
4125088
4141357
4217454

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Vendors

And 109 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-6-E	Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic	Eukaryotes	20	0.98	Binding ≤ 10μM
Z101821-2-O	H2N2 Subtype (cluster #2 Of 3), Other	Other	1100	0.76	Functional ≤ 10μM
Z101822-2-O	H3N2 Subtype (cluster #2 Of 2), Other	Other	630	0.79	Functional ≤ 10μM
Z50652-2-O	Influenza A Virus (cluster #2 Of 4), Other	Other	9200	0.64	Functional ≤ 10μM
Z80249-2-O	MDCK (Kidney Cells) (cluster #2 Of 2), Other	Other	1100	0.76	Functional ≤ 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	3.78	-41.15	3	1	1	28	152.261	0	↓ MOL2 SDF SMILES Flexibase

23485267

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS005392615

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-6-E	Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic	Eukaryotes	271	0.54	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	6.75	-6.64	3	4	0	57	239.363	4	↓ MOL2 SDF SMILES Flexibase

1648380

Analogs

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-6-E	Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic	Eukaryotes	71	0.63	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	7.84	-27.56	4	3	1	50	224.372	4	↓ MOL2 SDF SMILES Flexibase

19367047

Analogs

19900022
19900028
19900134
19900136

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Vendors

And 10 More

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	17	0.60	Binding ≤ 10μM
SGMR1-6-E	Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic	Eukaryotes	2	0.68	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	8.18	-31.79	1	2	1	8	251.438	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	5.94	-0.66	0	2	0	6	250.43	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = SGMR1-6-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 'SGMR1-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=SGMR1-6-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "SGMR1-6-E",        
        "target.type": "B10"        

    });
</script>