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

62910997

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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)	1.04	4.92	-87.03	3	3	2	24	213.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	2.92	-37.62	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.3	-191.27	4	3	3	25	214.377	2	↓ MOL2 SDF SMILES Flexibase

62910998

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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)	1.04	5.01	-83.11	3	3	2	24	213.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	3.14	-38.29	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.4	-185.74	4	3	3	25	214.377	2	↓ MOL2 SDF SMILES Flexibase

62910999

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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)	1.37	5.08	-82.09	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	1.56	-39.42	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	5.99	-195.85	4	3	3	25	228.404	3	↓ MOL2 SDF SMILES Flexibase

62911000

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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)	1.37	4.12	-83.38	3	3	2	24	227.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	2.9	-37.5	2	3	1	23	226.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	6.86	-185.45	4	3	3	25	228.404	3	↓ MOL2 SDF SMILES Flexibase

62911001

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)	1.93	6.51	-90.32	3	3	2	24	241.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.54	-37.19	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.63	-197.46	4	3	3	25	242.431	4	↓ MOL2 SDF SMILES Flexibase

62911002

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)	1.93	6.18	-85.06	3	3	2	24	241.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.27	-39.6	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.5	-191.38	4	3	3	25	242.431	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 306508
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 = 306508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=306508&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": "306508"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results