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

41668267

Analogs

20624865
20647193

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)	5.99	10.25	-7.82	0	4	0	43	457.473	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.99	13.1	-51.22	1	4	1	44	458.481	5	↓ MOL2 SDF SMILES Flexibase

41668399

Analogs

20624951
20647252

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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)	5.54	9.91	-10.64	0	4	0	43	423.921	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.54	12.77	-56.55	1	4	1	44	424.929	4	↓ MOL2 SDF SMILES Flexibase

41668564

Analogs

20647193
20625031

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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)	5.76	10.52	-10.13	0	4	0	43	437.948	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.76	13.37	-55.74	1	4	1	44	438.956	4	↓ MOL2 SDF SMILES Flexibase

41668720

Analogs

20624865
20647193

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)	6.67	10.76	-7.02	0	4	0	43	491.918	5	↓ MOL2 SDF SMILES Flexibase

41669134

Analogs

20624865
20625031

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)	6.05	9.55	-8.59	0	5	0	52	487.499	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.05	12.4	-52.6	1	5	1	53	488.507	6	↓ MOL2 SDF SMILES Flexibase

41669530

Analogs

20650908
20624865

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)	5.64	9.46	-10.74	0	6	0	61	517.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	12.31	-55.61	1	6	1	62	518.533	7	↓ MOL2 SDF SMILES Flexibase

41669746

Analogs

20624951
20647252

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)	5.67	10.01	-10.66	0	4	0	43	468.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	12.88	-56.52	1	4	1	44	469.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 565836
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 = 565836 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=565836&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": "565836"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results