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

37598111

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)	-0.98	4.28	-38.55	2	6	0	83	256.302	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.98	2.27	-48.81	1	6	-1	82	255.294	7	↓ MOL2 SDF SMILES Flexibase

37598112

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)	-0.98	4.27	-39.11	2	6	0	83	256.302	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.98	2.27	-51.14	1	6	-1	82	255.294	7	↓ MOL2 SDF SMILES Flexibase

42465890

Analogs

16352699
16352697
37387010
37387009
37387012

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)	0.19	4.34	-36.53	2	4	1	46	213.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	3.05	-10.41	1	4	0	42	212.293	5	↓ MOL2 SDF SMILES Flexibase

42465892

Analogs

16352699
16352697
37387010
37387009
37387012

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)	0.19	4.02	-36.06	2	4	1	46	213.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	2.73	-7.61	1	4	0	42	212.293	5	↓ MOL2 SDF SMILES Flexibase

42470794

Analogs

16352699
16352697
37387010
37387009
37387012

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)	0.56	5.26	-35.97	2	4	1	46	227.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.97	-9.91	1	4	0	42	226.32	6	↓ MOL2 SDF SMILES Flexibase

42470797

Analogs

16352699
16352697
37387010
37387009
37387012

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)	0.56	4.93	-35.7	2	4	1	46	227.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.65	-7.16	1	4	0	42	226.32	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571245
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 = 571245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571245&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": "571245"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results