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

52374174

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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)	1.19	6.99	-94.14	3	3	2	34	261.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	2.93	-6.36	1	3	0	28	259.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	5.55	-36.36	2	3	1	29	260.386	4	↓ MOL2 SDF SMILES Flexibase

52374176

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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)	1.56	7.84	-93.65	3	3	2	34	275.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	3.87	-6.13	1	3	0	28	273.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	6.48	-36.1	2	3	1	29	274.413	5	↓ MOL2 SDF SMILES Flexibase

52374178

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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)	2.07	8.6	-95.24	3	3	2	34	289.448	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.63	-6.01	1	3	0	28	287.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	7.24	-36.1	2	3	1	29	288.44	6	↓ MOL2 SDF SMILES Flexibase

52374180

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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)	1.86	8.38	-92.74	3	3	2	34	289.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	4.54	-6.03	1	3	0	28	287.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.17	-35.89	2	3	1	29	288.44	5	↓ MOL2 SDF SMILES Flexibase

52374219

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)	2.37	8.8	-91.37	3	3	2	34	303.475	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.95	-5.8	1	3	0	28	301.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	7.56	-35.79	2	3	1	29	302.467	5	↓ MOL2 SDF SMILES Flexibase

52374221

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)	2.31	9.29	-95.76	3	3	2	34	303.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.31	-5.83	1	3	0	28	301.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	8.07	-35.88	2	3	1	29	302.467	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224522
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 = 224522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224522&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": "224522"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results