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

66421302

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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)	0.13	1.02	-10.42	1	6	0	62	255.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	2.96	-40.17	2	6	1	63	256.326	4	↓ MOL2 SDF SMILES Flexibase

41625865

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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)	0.13	0.73	-8.93	1	6	0	62	255.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	3	-38.84	2	6	1	63	256.326	4	↓ MOL2 SDF SMILES Flexibase

41625930

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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)	0.86	2.23	-8.87	1	6	0	62	283.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.49	-39.28	2	6	1	63	284.38	4	↓ MOL2 SDF SMILES Flexibase

41625932

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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)	0.86	2.52	-8.56	1	6	0	62	283.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.44	-38.66	2	6	1	63	284.38	4	↓ MOL2 SDF SMILES Flexibase

41625934

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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)	0.86	2.51	-8.55	1	6	0	62	283.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.46	-38.67	2	6	1	63	284.38	4	↓ MOL2 SDF SMILES Flexibase

41626146

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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)	0.49	1.48	-8.9	1	6	0	62	269.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.75	-39.09	2	6	1	63	270.353	4	↓ MOL2 SDF SMILES Flexibase

41626149

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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)	0.49	1.48	-8.85	1	6	0	62	269.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.75	-39.04	2	6	1	63	270.353	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 280155
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 = 280155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=280155&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": "280155"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results