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

61325112

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)	1.89	9.17	-107.5	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.12	-34.16	2	2	1	16	265.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.72	-39.4	2	2	1	20	265.446	5	↓ MOL2 SDF SMILES Flexibase

61325115

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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)	1.89	9.17	-107.45	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8	-34.14	2	2	1	16	265.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.73	-39.33	2	2	1	20	265.446	5	↓ MOL2 SDF SMILES Flexibase

61362270

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)	0.97	6.02	-108.38	4	3	2	41	282.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.56	-41.8	3	3	1	44	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.5	-41.08	3	3	1	40	281.445	5	↓ MOL2 SDF SMILES Flexibase

61362271

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)	0.97	6.06	-107.79	4	3	2	41	282.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.6	-41	3	3	1	44	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.52	-40.79	3	3	1	40	281.445	5	↓ MOL2 SDF SMILES Flexibase

61362272

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)	0.97	6.33	-108.41	4	3	2	41	282.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.85	-39.85	3	3	1	44	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.82	-40.72	3	3	1	40	281.445	5	↓ MOL2 SDF SMILES Flexibase

61362273

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)	0.97	6.29	-108.85	4	3	2	41	282.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.81	-40.56	3	3	1	44	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.77	-41.02	3	3	1	40	281.445	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210559
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 = 210559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210559&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": "210559"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results