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

40870877

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)	6.59	14.7	-13.95	1	4	0	51	463.002	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.78	12.15	-42.22	0	4	-1	58	461.994	7	↓ MOL2 SDF SMILES Flexibase

40870879

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)	6.85	15.22	-14.92	1	5	0	60	486.637	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.03	12.67	-44.69	0	5	-1	67	485.629	10	↓ MOL2 SDF SMILES Flexibase

40870881

Analogs

8395374
6201440
16323261

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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)	5.56	13.38	-18.06	1	6	0	70	488.609	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	10.83	-46.95	0	6	-1	76	487.601	9	↓ MOL2 SDF SMILES Flexibase

40870885

Analogs

14376780
40870438
6615629

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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)	5.85	14.88	-19.4	1	7	0	97	473.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.03	12.33	-49.79	0	7	-1	103	472.546	8	↓ MOL2 SDF SMILES Flexibase

40870887

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)	6.74	15.42	-14.67	1	4	0	51	456.611	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.92	12.86	-46.73	0	4	-1	58	455.603	7	↓ MOL2 SDF SMILES Flexibase

40870889

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)	7.20	15.63	-14.08	1	4	0	51	497.447	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.38	13.08	-43.37	0	4	-1	58	496.439	7	↓ MOL2 SDF SMILES Flexibase

40870891

Analogs

41015053
40858454

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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)	6.13	14.77	-14.82	1	4	0	51	442.584	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.32	12.21	-47.97	0	4	-1	58	441.576	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 518743
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 = 518743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518743&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": "518743"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results