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

17988985

Analogs

5282253

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.77	9.25	-121.19	0	4	-2	80	304.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	7.23	-40.2	0	4	-1	74	305.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.83	-42.63	1	4	-1	77	305.394	2	↓ MOL2 SDF SMILES Flexibase

4550238

Analogs

4550240

Draw Identity 99% 90% 80% 70%

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Popular Name:

Find On: PubMed — Wikipedia — Google

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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)	1.11	3.67	-119.41	2	6	-2	121	350.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.73	-44.83	2	6	-1	115	351.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	3.9	-45.31	2	6	-1	115	351.419	4	↓ MOL2 SDF SMILES Flexibase

4550240

Analogs

4550238

Draw Identity 99% 90% 80% 70%

Popular Name:

Find On: PubMed — Wikipedia — Google

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)	1.11	4.85	-118.36	2	6	-2	121	350.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	1.5	-47.08	2	6	-1	115	351.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.45	-45.98	2	6	-1	115	351.419	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42091
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 = 42091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42091&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": "42091"        

    });
</script>

ZINC 12

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Activity (Go SEA)

Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results