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

36864137

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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)	1.13	5.57	-63.83	1	7	-1	107	308.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.13	-111.75	0	7	-2	106	307.331	5	↓ MOL2 SDF SMILES Flexibase

36864138

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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)	1.53	5.66	-62.57	1	7	-1	107	308.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.17	-110.92	0	7	-2	106	307.331	5	↓ MOL2 SDF SMILES Flexibase

36864139

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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)	1.48	5.76	-64.03	1	7	-1	107	308.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.29	-110.18	0	7	-2	106	307.331	5	↓ MOL2 SDF SMILES Flexibase

36864149

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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)	1.48	5.66	-63.57	1	7	-1	107	308.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.19	-111.38	0	7	-2	106	307.331	5	↓ MOL2 SDF SMILES Flexibase

69673641

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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)	0.35	1.05	-19	3	7	0	110	294.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	0.58	-50.1	2	7	-1	109	293.328	4	↓ MOL2 SDF SMILES Flexibase

69674168

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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)	0.35	1.14	-19.25	3	7	0	110	294.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	0.67	-49.07	2	7	-1	109	293.328	4	↓ MOL2 SDF SMILES Flexibase

69674919

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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)	0.40	1.04	-18.3	3	7	0	110	294.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	0.55	-49.7	2	7	-1	109	293.328	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 113341
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 = 113341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=113341&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": "113341"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results