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

69051880

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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)	2.75	6.35	-8.92	0	3	0	33	286.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	7.17	-34.95	1	3	1	34	287.474	4	↓ MOL2 SDF SMILES Flexibase

69051882

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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)	2.75	6.36	-8.77	0	3	0	33	286.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	7.14	-34.8	1	3	1	34	287.474	4	↓ MOL2 SDF SMILES Flexibase

69051896

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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)	1.92	4.65	-8.15	1	3	0	41	272.439	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.65	-35.78	2	3	1	43	273.447	4	↓ MOL2 SDF SMILES Flexibase

69051999

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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)	2.75	5.91	-7.76	1	3	0	41	286.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.7	-34.07	2	3	1	43	287.474	4	↓ MOL2 SDF SMILES Flexibase

69052002

Analogs

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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)	2.75	5.52	-8.34	1	3	0	41	286.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.31	-34.38	2	3	1	43	287.474	4	↓ MOL2 SDF SMILES Flexibase

69052003

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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)	2.75	5.52	-8.32	1	3	0	41	286.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.31	-34.36	2	3	1	43	287.474	4	↓ MOL2 SDF SMILES Flexibase

69052006

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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)	2.75	5.91	-7.89	1	3	0	41	286.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	6.7	-34.09	2	3	1	43	287.474	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 264854
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 = 264854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264854&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": "264854"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results