ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36864026

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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)	2.51	5.58	-59.57	1	7	-1	107	328.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	5	-108.07	0	7	-2	106	327.387	6	↓ MOL2 SDF SMILES Flexibase

36864028

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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)	2.01	4.82	-59.25	1	7	-1	107	314.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	4.24	-107.55	0	7	-2	106	313.36	5	↓ MOL2 SDF SMILES Flexibase

36864029

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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)	2.37	5.38	-59.5	1	7	-1	107	328.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.79	-108.36	0	7	-2	106	327.387	5	↓ MOL2 SDF SMILES Flexibase

36864061

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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)	2.51	5.27	-61.13	1	7	-1	107	328.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	4.73	-105.57	0	7	-2	106	327.387	6	↓ MOL2 SDF SMILES Flexibase

36864063

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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)	2.01	4.51	-60.8	1	7	-1	107	314.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.97	-105.11	0	7	-2	106	313.36	5	↓ MOL2 SDF SMILES Flexibase

36864064

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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)	2.37	5.07	-61.1	1	7	-1	107	328.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.53	-105.82	0	7	-2	106	327.387	5	↓ MOL2 SDF SMILES Flexibase

49235762

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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)	2.62	3.42	-57.17	2	7	-1	118	314.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	2.76	-102.3	1	7	-2	117	313.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 113245
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 = 113245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=113245&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": "113245"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results