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

58325389

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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)	3.11	9.13	-52.48	2	5	1	56	374.892	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.89	-13.25	1	5	0	54	373.884	6	↓ MOL2 SDF SMILES Flexibase

58325390

Analogs

39307824

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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)	3.28	9.64	-51.31	2	4	1	46	376.933	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.4	-11.15	1	4	0	45	375.925	5	↓ MOL2 SDF SMILES Flexibase

58530823

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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	8.47	-54.22	2	4	1	46	348.829	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.21	-13.16	1	4	0	45	347.821	4	↓ MOL2 SDF SMILES Flexibase

58532816

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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)	2.91	7.35	-79.31	2	5	0	69	397.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.11	-54.17	1	5	-1	68	396.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.91	-46.15	3	5	1	66	398.38	5	↓ MOL2 SDF SMILES Flexibase

66841778

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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)	3.00	8.92	-51.56	2	4	1	46	365.284	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.67	-9.42	1	4	0	45	364.276	4	↓ MOL2 SDF SMILES Flexibase

66842325

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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	9.44	-84.97	2	4	0	46	396.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.19	-60.01	1	4	-1	45	395.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	8.91	-55.91	2	4	1	46	397.351	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 182691
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 = 182691 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=182691&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": "182691"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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