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

20129011

Analogs

37859827
37859829

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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)	1.59	6.14	-34.55	2	3	1	29	234.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	7.46	-98.89	3	3	2	34	235.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.93	-34.89	2	3	1	33	234.367	6	↓ MOL2 SDF SMILES Flexibase

20129012

Analogs

37859827
37859829

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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)	1.59	6.16	-34	2	3	1	29	234.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	7.46	-98.8	3	3	2	34	235.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.93	-34.99	2	3	1	33	234.367	6	↓ MOL2 SDF SMILES Flexibase

20129151

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)	1.03	5.18	-36.26	2	3	1	29	220.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	6.59	-103.45	3	3	2	34	221.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	4.07	-39.4	2	3	1	33	220.34	6	↓ MOL2 SDF SMILES Flexibase

57994206

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)	1.50	6.16	-33.43	2	3	1	29	234.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	7.39	-99.48	3	3	2	34	235.375	6	↓ MOL2 SDF SMILES Flexibase

57994209

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)	1.50	6	-34.33	2	3	1	29	234.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	7.37	-106.68	3	3	2	34	235.375	6	↓ MOL2 SDF SMILES Flexibase

70093592

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)	1.90	4.64	-34.99	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.87	-104.22	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase

70093593

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)	1.90	4.48	-36.1	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.85	-111.64	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase

70093594

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)	1.43	3.79	-36.38	2	4	1	39	250.366	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	5.15	-106.23	3	4	2	43	251.374	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25644
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 = 25644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25644&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": "25644"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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