ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62954159

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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)	2.40	6.85	-33.28	3	3	1	43	252.407	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.57	-4.62	2	3	0	42	251.399	2	↓ MOL2 SDF SMILES Flexibase

62954760

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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)	2.10	8.02	-57.78	1	4	0	57	280.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.76	-48.31	0	4	-1	56	279.385	3	↓ MOL2 SDF SMILES Flexibase

62958640

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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)	1.71	5.92	-96.91	4	3	2	45	267.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.23	-3.78	2	3	0	42	265.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.51	-34.03	3	3	1	43	266.434	3	↓ MOL2 SDF SMILES Flexibase

62958716

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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)	2.09	7.47	-91.32	3	3	2	34	281.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	6.02	-33.58	2	3	1	29	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	3.75	-4.84	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

62958717

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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)	2.46	8.33	-90.83	3	3	2	34	295.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.95	-33.36	2	3	1	29	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.68	-4.7	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

62958718

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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)	2.97	9.08	-92.41	3	3	2	34	309.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.45	-4.51	1	3	0	28	307.507	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	7.72	-33.41	2	3	1	29	308.515	6	↓ MOL2 SDF SMILES Flexibase

62958719

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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)	2.76	8.86	-89.9	3	3	2	34	309.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	5.38	-4.43	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	7.65	-33.19	2	3	1	29	308.515	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318268
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 = 318268 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318268&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": "318268"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results