ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

60018048

Analogs

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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)	5.04	9.1	-59.44	1	8	-1	115	575.132	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	9.09	-25.41	2	8	0	113	576.14	10	↓ MOL2 SDF SMILES Flexibase

60018053

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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)	5.04	9.14	-54.46	1	8	-1	115	575.132	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	9.13	-21.15	2	8	0	113	576.14	10	↓ MOL2 SDF SMILES Flexibase

60018123

Analogs

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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)	5.25	9.59	-58.28	1	8	-1	115	608.684	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	9.58	-26.21	2	8	0	113	609.692	11	↓ MOL2 SDF SMILES Flexibase

60018127

Analogs

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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)	5.25	9.63	-53.3	1	8	-1	115	608.684	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	9.62	-21.68	2	8	0	113	609.692	11	↓ MOL2 SDF SMILES Flexibase

60018436

Analogs

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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)	4.38	8.57	-25.52	2	8	0	113	541.695	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	8.58	-63.74	1	8	-1	115	540.687	10	↓ MOL2 SDF SMILES Flexibase

60018441

Analogs

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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)	4.38	8.61	-21.51	2	8	0	113	541.695	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	8.62	-58.91	1	8	-1	115	540.687	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 196772
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 = 196772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=196772&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": "196772"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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