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)	4.36	11.82	-34.93	1	2	1	8	316.296	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	11.45	-41.18	1	2	1	8	316.296	5	↓ MOL2 SDF SMILES Flexibase

36126884

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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	4	0.59	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	3.69	0.59	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	3.69	0.59	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)	4.36	11.83	-33.69	1	2	1	8	316.296	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	11.44	-41.11	1	2	1	8	316.296	5	↓ MOL2 SDF SMILES Flexibase

66146771

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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)	2.56	8.04	-124.12	4	2	2	33	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.81	-32.12	3	2	1	29	233.379	5	↓ MOL2 SDF SMILES Flexibase

66146773

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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)	2.56	7.74	-124.19	4	2	2	33	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.51	-32.63	3	2	1	29	233.379	5	↓ MOL2 SDF SMILES Flexibase

66146774

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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)	2.56	7.74	-124.19	4	2	2	33	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.38	-34.67	3	2	1	29	233.379	5	↓ MOL2 SDF SMILES Flexibase

66146776

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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)	2.56	8.04	-124.11	4	2	2	33	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.68	-33.85	3	2	1	29	233.379	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62050
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 = 62050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62050&filter.purchasability=annotated

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', {
        "ring.id": "62050"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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