ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20129141

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.32	9.53	-107.21	3	3	2	34	274.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.24	-37.77	2	3	1	30	273.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7	-41.06	2	3	1	33	273.4	6	↓ MOL2 SDF SMILES Flexibase

20129142

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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)	3.32	9.53	-107.15	3	3	2	34	274.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.22	-36.69	2	3	1	30	273.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7	-41.15	2	3	1	33	273.4	6	↓ MOL2 SDF SMILES Flexibase

20129174

Analogs

37997590
37997591

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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)	2.76	8.95	-110.26	3	3	2	34	260.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	7.52	-38.11	2	3	1	30	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.42	-44.73	2	3	1	33	259.373	6	↓ MOL2 SDF SMILES Flexibase

57994316

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)	3.24	9.74	-106.47	3	3	2	34	274.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.52	-35.91	2	3	1	30	273.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.55	-43.33	2	3	1	33	273.4	6	↓ MOL2 SDF SMILES Flexibase

57994318

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)	3.24	9.71	-113.5	3	3	2	34	274.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.35	-36.66	2	3	1	30	273.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.63	-40.27	2	3	1	33	273.4	6	↓ MOL2 SDF SMILES Flexibase

37229429

Analogs

45663969
45663970

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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)	3.70	10.12	-105.49	3	3	2	34	288.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	8.94	-37.05	2	3	1	30	287.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	7.67	-39.62	2	3	1	33	287.427	6	↓ MOL2 SDF SMILES Flexibase

37229431

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)	3.70	10.1	-105.84	3	3	2	34	288.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	8.89	-36.31	2	3	1	30	287.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	7.65	-39.81	2	3	1	33	287.427	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25687
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 = 25687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25687&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": "25687"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results