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

62862487

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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)	2.48	7.26	-37.76	2	2	1	20	279.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	9.05	-97.37	3	2	2	21	280.481	6	↓ MOL2 SDF SMILES Flexibase

62862488

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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)	2.48	7.01	-38.71	2	2	1	20	279.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.53	-110.98	3	2	2	21	280.481	6	↓ MOL2 SDF SMILES Flexibase

62862489

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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)	2.15	6.59	-38.31	2	2	1	20	265.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.08	-98.57	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase

62862490

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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)	2.15	6.81	-37.38	2	2	1	20	265.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.69	-98.22	3	2	2	21	266.454	5	↓ MOL2 SDF SMILES Flexibase

62862491

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)	3.04	8.02	-38.19	2	2	1	20	293.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.83	-99.46	3	2	2	21	294.508	7	↓ MOL2 SDF SMILES Flexibase

62862492

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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)	3.04	7.85	-38.51	2	2	1	20	293.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.62	-106.12	3	2	2	21	294.508	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 293648
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 = 293648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293648&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": "293648"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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