ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52484151

Analogs

Draw Identity 99% 90% 80% 70%

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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)	2.93	8.8	-84.51	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	8.59	-112.97	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	11.15	-191.56	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase

52484152

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)	2.93	8.68	-84.85	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	8.91	-107.75	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	11.08	-203.88	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase

52484166

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)	2.15	7.68	-83.41	3	3	2	24	267.461	5	↓ MOL2 SDF SMILES Flexibase

52484167

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)	2.15	7.7	-83.55	3	3	2	24	267.461	5	↓ MOL2 SDF SMILES Flexibase

52484180

Analogs

44725397
44725401
44725402
44725403
44725404

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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)	2.69	8.39	-83.7	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.89	-114.46	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	10.08	-201.45	4	3	3	25	282.496	6	↓ MOL2 SDF SMILES Flexibase

52484181

Analogs

44725397
44725401
44725402
44725403
44725404

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.69	8.17	-83.88	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.3	-112.14	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	10.69	-203.49	4	3	3	25	282.496	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243676
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 = 243676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243676&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": "243676"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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