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

35500714

Analogs

35500715

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)	1.77	4.01	-51.33	3	4	1	63	219.264	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	1.09	-75.74	2	4	0	66	218.256	3	↓ MOL2 SDF SMILES Flexibase

35500715

Analogs

35500714

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)	1.77	4.37	-51.44	3	4	1	63	219.264	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	1.37	-75.11	2	4	0	66	218.256	3	↓ MOL2 SDF SMILES Flexibase

35500766

Analogs

35500767
35500768
35500769

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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)	2.37	3.98	-52.46	3	4	1	63	233.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	1.35	-75.41	2	4	0	66	232.283	3	↓ MOL2 SDF SMILES Flexibase

35500767

Analogs

35500768
35500769
35500766

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)	2.37	4.68	-51.91	3	4	1	63	233.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	1.87	-75.76	2	4	0	66	232.283	3	↓ MOL2 SDF SMILES Flexibase

35500768

Analogs

35500769
35500766
35500767

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)	2.37	5.03	-52.49	3	4	1	63	233.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	2.04	-75.59	2	4	0	66	232.283	3	↓ MOL2 SDF SMILES Flexibase

35500769

Analogs

35500766
35500767
35500768

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)	2.37	4.19	-52.4	3	4	1	63	233.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	1.58	-74.53	2	4	0	66	232.283	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18202
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 = 18202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18202&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": "18202"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results