ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37218189

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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)	2.86	6.07	-4.53	1	3	0	28	302.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.65	-116.95	3	3	2	34	304.459	5	↓ MOL2 SDF SMILES Flexibase

37218190

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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)	2.86	6.58	-3.84	1	3	0	28	302.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.65	-119.93	3	3	2	34	304.459	5	↓ MOL2 SDF SMILES Flexibase

37218191

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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)	2.86	6.56	-4.28	1	3	0	28	302.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.62	-120.02	3	3	2	34	304.459	5	↓ MOL2 SDF SMILES Flexibase

37218192

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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)	2.86	6.98	-3.8	1	3	0	28	302.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.66	-117.05	3	3	2	34	304.459	5	↓ MOL2 SDF SMILES Flexibase

37292173

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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	7.97	-4.92	1	2	0	25	273.401	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.48	-36.19	2	2	1	30	274.409	4	↓ MOL2 SDF SMILES Flexibase

37292174

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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	8.13	-5.02	1	2	0	25	273.401	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.11	-38	2	2	1	30	274.409	4	↓ MOL2 SDF SMILES Flexibase

37292175

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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	8.49	-4.09	1	2	0	25	273.401	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.13	-36.45	2	2	1	30	274.409	4	↓ MOL2 SDF SMILES Flexibase

37292176

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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	8.3	-4.81	1	2	0	25	273.401	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.46	-38.28	2	2	1	30	274.409	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 548854
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 = 548854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548854&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": "548854"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results