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

62812914

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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)	-1.88	-2.88	-47.18	4	6	1	76	230.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.88	-4.23	-7.93	3	6	0	72	229.28	3	↓ MOL2 SDF SMILES Flexibase

62812915

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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)	-1.88	-2.82	-47.93	4	6	1	76	230.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.88	-4.17	-8.23	3	6	0	72	229.28	3	↓ MOL2 SDF SMILES Flexibase

62812916

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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)	-1.88	-2.81	-48.09	4	6	1	76	230.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.88	-4.16	-8.02	3	6	0	72	229.28	3	↓ MOL2 SDF SMILES Flexibase

62812917

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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)	-1.88	-2.76	-46.88	4	6	1	76	230.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.88	-4.1	-8.12	3	6	0	72	229.28	3	↓ MOL2 SDF SMILES Flexibase

62814678

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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)	-1.20	-2.26	-39.29	4	6	1	76	244.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.20	-3.41	-8.12	3	6	0	72	243.307	3	↓ MOL2 SDF SMILES Flexibase

62814679

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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)	-1.20	-2.21	-44.8	4	6	1	76	244.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.20	-3.48	-7.7	3	6	0	72	243.307	3	↓ MOL2 SDF SMILES Flexibase

62814680

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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)	-1.20	-2.16	-45.41	4	6	1	76	244.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.20	-3.43	-8.08	3	6	0	72	243.307	3	↓ MOL2 SDF SMILES Flexibase

62814681

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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)	-1.20	-2.25	-43.99	4	6	1	76	244.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.20	-3.51	-8.08	3	6	0	72	243.307	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 279116
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 = 279116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=279116&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": "279116"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results