ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

40335559

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)	0.06	3.42	-43.8	3	7	1	86	314.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1	-10.92	2	7	0	84	313.427	3	↓ MOL2 SDF SMILES Flexibase

40335560

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)	0.06	3.35	-44.07	3	7	1	86	314.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	0.95	-11.46	2	7	0	84	313.427	3	↓ MOL2 SDF SMILES Flexibase

37840890

Analogs

40503726
40503728
48742508
48905346
49336299

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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)	0.38	3	-42.6	2	6	1	70	285.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	0.59	-10.28	1	6	0	69	284.385	3	↓ MOL2 SDF SMILES Flexibase

37840891

Analogs

40503726
40503728
48742508
48905346
49336299

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)	0.38	3.06	-42.16	2	6	1	70	285.393	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	0.65	-10.56	1	6	0	69	284.385	3	↓ MOL2 SDF SMILES Flexibase

37840892

Analogs

36077001
428609

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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)	0.83	4.41	-42.6	2	6	1	70	313.447	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	2.01	-9.31	1	6	0	69	312.439	3	↓ MOL2 SDF SMILES Flexibase

37840893

Analogs

36077001
428609

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)	0.83	4.52	-42.1	2	6	1	70	313.447	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	2.11	-9.61	1	6	0	69	312.439	3	↓ MOL2 SDF SMILES Flexibase

37840896

Analogs

37039144
20183586
37389099
37389101
36077001

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)	0.60	3.37	-43.45	2	6	1	70	299.42	3	↓ MOL2 SDF SMILES Flexibase

37840897

Analogs

37039144
20183586
37389099
37389101
36077001

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)	0.60	3.28	-47.31	2	6	1	70	299.42	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17227
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 = 17227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17227&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": "17227"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results