ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37319930

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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)	1.82	8	-40.2	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	7.59	-7.8	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase

37319931

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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)	1.82	8.37	-47.95	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	7.11	-9.37	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase

37319932

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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)	1.82	8.62	-42.68	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	7.91	-7.72	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase

37319933

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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)	1.82	7.77	-47.61	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	7.51	-8.47	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase

37319938

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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)	2.35	8.47	-34.01	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.98	-5.87	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase

37319939

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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)	2.35	8.85	-40.93	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.58	-5.65	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase

37319940

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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)	2.35	9.1	-37.07	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	8.38	-5.4	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase

37319941

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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)	2.35	8.24	-39.99	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.94	-6.7	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 486962
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 = 486962 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=486962&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": "486962"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results