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

53542076

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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)	1.70	8.83	-71.77	2	3	1	39	285.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	7.48	-15	1	3	0	34	284.384	5	↓ MOL2 SDF SMILES Flexibase

53542226

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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)	2.08	9.41	-72.04	2	3	1	39	299.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	8.04	-15.55	1	3	0	34	298.411	5	↓ MOL2 SDF SMILES Flexibase

53542228

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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)	2.50	9.45	-76.87	2	3	1	39	319.837	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	8.1	-15.44	1	3	0	34	318.829	5	↓ MOL2 SDF SMILES Flexibase

53542239

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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	9.66	-71.64	2	3	1	39	299.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	8.31	-15.5	1	3	0	34	298.411	5	↓ MOL2 SDF SMILES Flexibase

53542244

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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)	2.44	9.44	-75.37	2	3	1	39	364.288	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	8.09	-15.5	1	3	0	34	363.28	5	↓ MOL2 SDF SMILES Flexibase

53542274

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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)	2.26	9.35	-68.16	2	3	1	39	299.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	8.13	-14.54	1	3	0	34	298.411	5	↓ MOL2 SDF SMILES Flexibase

53542278

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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)	2.26	9.34	-68.21	2	3	1	39	299.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	8.16	-15.27	1	3	0	34	298.411	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77102
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 = 77102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77102&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": "77102"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results