ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20129070

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)	2.00	9.05	-36.84	2	2	1	16	277.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.31	-44.56	2	2	1	20	277.457	5	↓ MOL2 SDF SMILES Flexibase

20129071

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)	2.00	8.69	-34.7	2	2	1	16	277.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.31	-44.65	2	2	1	20	277.457	5	↓ MOL2 SDF SMILES Flexibase

37229545

Analogs

45664097
45664098
45684535
45684538

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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)	2.11	8.74	-38.3	2	2	1	16	295.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.46	-50.07	2	2	1	20	295.447	5	↓ MOL2 SDF SMILES Flexibase

37229546

Analogs

45664097
45664098
45684535
45684538

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	2.11	9.09	-40.65	2	2	1	16	295.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.46	-50.22	2	2	1	20	295.447	5	↓ MOL2 SDF SMILES Flexibase

37229552

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)	2.65	9.57	-36.13	2	2	1	16	311.902	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.92	-43.89	2	2	1	20	311.902	5	↓ MOL2 SDF SMILES Flexibase

37229554

Analogs

45664105
45664106
45684559
45684561

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)	2.65	9.2	-33.8	2	2	1	16	311.902	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.94	-43.84	2	2	1	20	311.902	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25659
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 = 25659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25659&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": "25659"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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