ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22683116

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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)	2.61	10.81	-65.78	2	5	1	60	357.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	8.54	-20.36	1	5	0	59	356.397	5	↓ MOL2 SDF SMILES Flexibase

22683120

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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)	2.61	10.17	-71.83	2	5	1	60	357.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	7.84	-20.71	1	5	0	59	356.397	5	↓ MOL2 SDF SMILES Flexibase

22683124

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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)	2.61	10.77	-70.56	2	5	1	60	357.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	8.52	-20.73	1	5	0	59	356.397	5	↓ MOL2 SDF SMILES Flexibase

22683127

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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)	2.61	10.35	-58.98	2	5	1	60	357.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	8.26	-17.65	1	5	0	59	356.397	5	↓ MOL2 SDF SMILES Flexibase

22684823

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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)	3.38	11.86	-69.7	2	5	1	60	367.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	9.36	-18.34	1	5	0	59	366.461	6	↓ MOL2 SDF SMILES Flexibase

22684827

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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)	3.38	12.17	-61.96	2	5	1	60	367.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	10.01	-20.01	1	5	0	59	366.461	6	↓ MOL2 SDF SMILES Flexibase

22684831

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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)	3.38	11.73	-56.68	2	5	1	60	367.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	9.64	-19.39	1	5	0	59	366.461	6	↓ MOL2 SDF SMILES Flexibase

22684835

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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)	3.38	11.98	-69.05	2	5	1	60	367.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	9.68	-18.17	1	5	0	59	366.461	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102630
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 = 102630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102630&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": "102630"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results