ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52025352

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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)	2.84	4.69	-51.07	1	6	-1	86	348.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	4.16	-13.39	2	6	0	84	349.387	5	↓ MOL2 SDF SMILES Flexibase

65528828

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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)	2.65	2.7	-43.61	3	6	-1	103	356.214	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	2.65	-11.77	4	6	0	101	357.222	3	↓ MOL2 SDF SMILES Flexibase

69777495

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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)	2.08	6.66	-15.53	1	6	0	90	340.408	5	↓ MOL2 SDF SMILES Flexibase

67244318

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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)	2.13	3.6	-51.76	2	7	-1	106	377.833	5	↓ MOL2 SDF SMILES Flexibase

70332122

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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)	1.29	1.01	-51.19	2	6	-1	97	302.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	0.97	-14.32	3	6	0	95	303.343	4	↓ MOL2 SDF SMILES Flexibase

48961623

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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)	1.95	3.64	-12.39	2	5	0	75	273.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.68	-48.7	1	5	-1	77	272.309	3	↓ MOL2 SDF SMILES Flexibase

48961624

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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)	2.36	3.95	-13.15	2	5	0	75	287.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.45	-48.48	1	5	-1	77	286.336	3	↓ MOL2 SDF SMILES Flexibase

49363423

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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)	1.24	0.74	-14.78	3	6	0	95	303.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	1.24	-47.8	2	6	-1	97	302.335	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19521
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 = 19521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19521&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": "19521"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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