ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62944701

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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)	2.54	6.12	-39.73	2	2	1	20	231.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.13	-104.08	3	2	2	21	232.371	2	↓ MOL2 SDF SMILES Flexibase

62944702

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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)	2.54	6.19	-39.09	2	2	1	20	231.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.17	-102.83	3	2	2	21	232.371	2	↓ MOL2 SDF SMILES Flexibase

62946197

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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)	2.78	6.91	-39.76	2	2	1	20	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.39	-104.84	3	2	2	21	246.398	2	↓ MOL2 SDF SMILES Flexibase

62946198

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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)	2.78	7	-41.47	2	2	1	20	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.47	-103.93	3	2	2	21	246.398	2	↓ MOL2 SDF SMILES Flexibase

62946199

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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)	3.12	7.22	-36.74	2	2	1	20	259.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.4	-104.54	3	2	2	21	260.425	3	↓ MOL2 SDF SMILES Flexibase

62946200

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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)	3.12	7.47	-41.18	2	2	1	20	259.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	8.89	-105.63	3	2	2	21	260.425	3	↓ MOL2 SDF SMILES Flexibase

62946201

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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)	3.68	6.76	-42.86	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.8	-113.1	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

62946202

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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)	3.68	8.23	-42.18	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.64	-107.74	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 314671
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 = 314671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=314671&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": "314671"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results