ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69947696

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)	-0.09	-0.03	-42.1	5	7	1	118	240.268	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	-0.46	-49.08	4	7	0	117	239.26	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	-0.55	-22.46	4	7	0	117	239.26	2	↓ MOL2 SDF SMILES Flexibase

69947701

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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)	0.71	2.79	-41.64	3	6	1	92	239.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.29	-49.75	2	6	0	91	238.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.27	-21.74	2	6	0	91	238.272	2	↓ MOL2 SDF SMILES Flexibase

69947711

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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)	0.66	2.89	-42.24	3	6	1	92	239.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	2.37	-22.82	2	6	0	91	238.272	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	2.42	-49.5	2	6	0	91	238.272	3	↓ MOL2 SDF SMILES Flexibase

69947759

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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)	0.26	2.13	-42.45	3	6	1	92	225.253	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	1.66	-49.43	2	6	0	91	224.245	3	↓ MOL2 SDF SMILES Flexibase

69947877

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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)	0.31	2.71	-42.03	3	6	1	92	239.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	2.26	-50.19	2	6	0	91	238.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	2.19	-22.8	2	6	0	91	238.272	2	↓ MOL2 SDF SMILES Flexibase

69947982

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)	0.66	2.79	-41.99	3	6	1	92	239.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	2.27	-22.49	2	6	0	91	238.272	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	2.32	-50.05	2	6	0	91	238.272	3	↓ MOL2 SDF SMILES Flexibase

69949298

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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)	0.34	1.94	-36.85	3	6	1	92	239.28	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	0.99	-56.52	1	6	-1	90	237.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	1.47	-43.48	2	6	0	91	238.272	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 503439
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 = 503439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503439&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": "503439"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results